########## Number : 1 ########## Source num : 22 ########## Name : test_22 ########## Description : ribose-monophosphate ########## Reflect : 0 ########## Energy score : -42.64 ########## intermolecular van der Waals -21.10 ########## intermolecular electrostatic -21.54 ########## RMSD from input orientation (A) : 40.86 @MOLECULE test_22 22 22 1 0 0 SMALL GASTEIGER **** ribose-monophosphate @ATOM 1 C1 9.4819 36.0139 21.8847 C.3 1 RIBOSE_MONOPHOSPHATE 0.0767 2 C2 9.5290 35.9454 20.3435 C.3 1 RIBOSE_MONOPHOSPHATE 0.1068 3 C3 8.0308 35.9499 19.9512 C.3 1 RIBOSE_MONOPHOSPHATE 0.1114 4 C4 7.3171 35.5046 21.2597 C.3 1 RIBOSE_MONOPHOSPHATE 0.1106 5 C5 6.3529 34.3130 21.0583 C.3 1 RIBOSE_MONOPHOSPHATE 0.0808 6 O1 8.3826 35.1347 22.1488 O.3 1 RIBOSE_MONOPHOSPHATE -0.3690 7 O2 10.2856 37.0060 19.7388 O.3 1 RIBOSE_MONOPHOSPHATE -0.3869 8 O3 7.6440 37.2832 19.5752 O.3 1 RIBOSE_MONOPHOSPHATE -0.3865 9 O4 7.0938 33.1941 20.5563 O.3 1 RIBOSE_MONOPHOSPHATE -0.3528 10 P1 6.4305 31.7764 20.2206 P.3 1 RIBOSE_MONOPHOSPHATE 0.0428 11 O5 5.3874 31.9566 19.1717 O.co2 1 RIBOSE_MONOPHOSPHATE -0.5430 12 O6 7.5661 30.7801 19.6910 O.3 1 RIBOSE_MONOPHOSPHATE -0.7967 13 O7 5.8050 31.2201 21.4533 O.co2 1 RIBOSE_MONOPHOSPHATE -0.5430 14 H1 9.2496 37.0325 22.2365 H 1 RIBOSE_MONOPHOSPHATE 0.0586 15 H2 10.4103 35.6654 22.3630 H 1 RIBOSE_MONOPHOSPHATE 0.0586 16 H3 9.9862 34.9824 20.0577 H 1 RIBOSE_MONOPHOSPHATE 0.0643 17 H4 7.8573 35.2642 19.1030 H 1 RIBOSE_MONOPHOSPHATE 0.0647 18 H5 6.7782 36.3565 21.7090 H 1 RIBOSE_MONOPHOSPHATE 0.0646 19 H6 5.5599 34.5881 20.3449 H 1 RIBOSE_MONOPHOSPHATE 0.0590 20 H7 5.8930 34.0403 22.0214 H 1 RIBOSE_MONOPHOSPHATE 0.0590 21 H8 9.9227 37.8616 19.9411 H 1 RIBOSE_MONOPHOSPHATE 0.2100 22 H9 6.7213 37.3406 19.3480 H 1 RIBOSE_MONOPHOSPHATE 0.2100 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 2 7 1 5 3 4 1 6 3 8 1 7 4 5 1 8 4 6 1 9 5 9 1 10 9 10 1 11 10 11 ar 12 10 12 1 13 10 13 ar 14 1 14 1 15 1 15 1 16 2 16 1 17 3 17 1 18 4 18 1 19 5 19 1 20 5 20 1 21 7 21 1 22 8 22 1 @SUBSTRUCTURE 1 RIBOSE_MONOPHOSPHATE 1 PERM 0 **** **** ########## Number : 2 ########## Source num : 27 ########## Name : test_27 ########## Description : vitamin B2 ########## Reflect : 0 ########## Energy score : -29.50 ########## intermolecular van der Waals -28.72 ########## intermolecular electrostatic -0.78 ########## RMSD from input orientation (A) : 42.41 @MOLECULE test_27 47 49 1 0 0 SMALL GASTEIGER **** vitamin B2 @ATOM 1 N1 9.6327 33.6941 20.5464 N.2 1 VITAMIN_B2 -0.1774 2 C1 8.2107 33.5021 20.3706 C.2 1 VITAMIN_B2 0.3420 3 N2 7.3140 33.9848 21.2568 N.am 1 VITAMIN_B2 -0.2311 4 C2 7.7389 34.6678 22.3407 C.2 1 VITAMIN_B2 0.2734 5 C3 9.1877 34.8640 22.5170 C.2 1 VITAMIN_B2 0.1667 6 N3 9.6444 35.4976 23.5150 N.2 1 VITAMIN_B2 -0.2373 7 C4 10.9607 35.7014 23.7050 C.ar 1 VITAMIN_B2 0.0864 8 C5 11.3722 36.4132 24.8335 C.ar 1 VITAMIN_B2 -0.0313 9 C6 12.7270 36.6693 25.0671 C.ar 1 VITAMIN_B2 -0.0454 10 C7 13.6671 36.1888 24.1444 C.ar 1 VITAMIN_B2 -0.0457 11 C8 13.2379 35.4753 23.0179 C.ar 1 VITAMIN_B2 -0.0351 12 C9 11.8819 35.2037 22.7739 C.ar 1 VITAMIN_B2 0.0611 13 N4 11.4302 34.4992 21.6908 N.pl3 1 VITAMIN_B2 -0.2789 14 C10 10.1384 34.3222 21.5318 C.2 1 VITAMIN_B2 0.1617 15 O1 7.8610 32.8811 19.3796 O.2 1 VITAMIN_B2 -0.2473 16 O2 6.9734 35.1258 23.1742 O.2 1 VITAMIN_B2 -0.2679 17 C11 13.1402 37.4642 26.3158 C.3 1 VITAMIN_B2 -0.0394 18 C12 15.1821 36.4061 24.3001 C.3 1 VITAMIN_B2 -0.0394 19 C13 12.3528 33.9137 20.7009 C.3 1 VITAMIN_B2 0.0473 20 C14 12.8052 35.0042 19.6849 C.3 1 VITAMIN_B2 0.0995 21 C15 13.9345 34.5562 18.7080 C.3 1 VITAMIN_B2 0.1104 22 C16 15.2939 34.2433 19.4030 C.3 1 VITAMIN_B2 0.1065 23 C17 16.4145 33.9660 18.3654 C.3 1 VITAMIN_B2 0.0726 24 O3 11.6847 35.3972 18.8699 O.3 1 VITAMIN_B2 -0.3876 25 O4 13.5118 33.4716 17.8647 O.3 1 VITAMIN_B2 -0.3865 26 O5 15.6894 35.3104 20.2823 O.3 1 VITAMIN_B2 -0.3869 27 O6 16.0756 32.8084 17.5825 O.3 1 VITAMIN_B2 -0.3924 28 H1 6.3333 33.8368 21.1115 H 1 VITAMIN_B2 0.1597 29 H2 10.6178 36.7669 25.5285 H 1 VITAMIN_B2 0.0642 30 H3 14.0116 35.1461 22.3393 H 1 VITAMIN_B2 0.0639 31 H4 12.2718 37.7732 26.9164 H 1 VITAMIN_B2 0.0278 32 H5 13.6806 38.3736 26.0131 H 1 VITAMIN_B2 0.0278 33 H6 13.7872 36.8426 26.9528 H 1 VITAMIN_B2 0.0278 34 H7 15.4726 36.9505 25.2077 H 1 VITAMIN_B2 0.0278 35 H8 15.5496 36.9722 23.4308 H 1 VITAMIN_B2 0.0278 36 H9 15.6814 35.4256 24.3197 H 1 VITAMIN_B2 0.0278 37 H10 11.8766 33.1061 20.1249 H 1 VITAMIN_B2 0.0494 38 H11 13.1856 33.4193 21.2166 H 1 VITAMIN_B2 0.0494 39 H12 13.1579 35.8979 20.2261 H 1 VITAMIN_B2 0.0636 40 H13 14.1031 35.4035 18.0229 H 1 VITAMIN_B2 0.0646 41 H14 15.1975 33.3391 20.0228 H 1 VITAMIN_B2 0.0643 42 H15 17.3617 33.7869 18.9020 H 1 VITAMIN_B2 0.0584 43 H16 16.5437 34.8440 17.7106 H 1 VITAMIN_B2 0.0584 44 H17 10.9639 35.7660 19.3696 H 1 VITAMIN_B2 0.2100 45 H18 13.3994 32.6549 18.3376 H 1 VITAMIN_B2 0.2100 46 H19 15.8173 36.1340 19.8240 H 1 VITAMIN_B2 0.2100 47 H20 16.7390 32.5965 16.9331 H 1 VITAMIN_B2 0.2095 @BOND 1 1 2 1 2 1 14 2 3 2 3 am 4 2 15 2 5 3 4 am 6 4 5 1 7 4 16 2 8 5 6 2 9 5 14 1 10 6 7 1 11 7 8 ar 12 7 12 ar 13 8 9 ar 14 9 10 ar 15 9 17 1 16 10 11 ar 17 10 18 1 18 11 12 ar 19 12 13 1 20 13 14 1 21 13 19 1 22 19 20 1 23 20 21 1 24 20 24 1 25 21 22 1 26 21 25 1 27 22 23 1 28 22 26 1 29 23 27 1 30 3 28 1 31 8 29 1 32 11 30 1 33 17 31 1 34 17 32 1 35 17 33 1 36 18 34 1 37 18 35 1 38 18 36 1 39 19 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 26 46 1 49 27 47 1 @SUBSTRUCTURE 1 VITAMIN_B2 1 PERM 0 **** **** ########## Number : 3 ########## Source num : 10 ########## Name : test_10 ########## Description : arginine ########## Reflect : 0 ########## Energy score : -28.40 ########## intermolecular van der Waals -19.35 ########## intermolecular electrostatic -9.05 ########## RMSD from input orientation (A) : 41.94 @MOLECULE test_10 33 32 1 0 0 SMALL GASTEIGER **** arginine @ATOM 1 N1 9.7150 33.9150 21.3962 N.am 1 ARGININE -0.3042 2 C2 9.4158 35.0946 22.1941 C.3 1 ARGININE 0.0992 3 C3 8.9820 36.2915 21.3052 C.3 1 ARGININE -0.0244 4 C4 8.3731 34.7919 23.2378 C.2 1 ARGININE 0.2308 5 O5 7.7377 33.7508 23.2030 O.2 1 ARGININE -0.2740 6 C6 7.6766 36.0101 20.5104 C.3 1 ARGININE -0.0317 7 C7 7.2522 37.2400 19.6623 C.3 1 ARGININE 0.0508 8 N8 6.0276 36.9902 18.9017 N.pl3 1 ARGININE -0.1705 9 C9 5.5239 37.9205 18.1267 C.2 1 ARGININE 0.3866 10 N10 4.4243 37.6541 17.4625 N.pl3 1 ARGININE -0.1831 11 N11 6.1012 39.0542 18.0308 N.pl3 1 ARGININE -0.1831 12 C12 10.9881 33.5950 21.1032 C.2 1 ARGININE 0.2105 13 N13 8.1394 35.6802 24.2202 N.am 1 ARGININE -0.3278 14 H14 8.9601 33.3451 21.0684 H 1 ARGININE 0.1494 15 H15 10.3368 35.3730 22.7309 H 1 ARGININE 0.0594 16 H16 9.7962 36.5162 20.5968 H 1 ARGININE 0.0288 17 H17 8.8323 37.1747 21.9484 H 1 ARGININE 0.0288 18 H18 6.8599 35.7623 21.2076 H 1 ARGININE 0.0282 19 H19 7.8281 35.1549 19.8326 H 1 ARGININE 0.0282 20 H20 8.0637 37.4909 18.9596 H 1 ARGININE 0.0500 21 H21 7.0864 38.1007 20.3310 H 1 ARGININE 0.0500 22 H22 5.5672 36.0695 18.9859 H 1 ARGININE 0.1980 23 H23 5.7437 39.7940 17.4447 H 1 ARGININE 0.1943 24 H24 4.0017 38.3632 16.8439 H 1 ARGININE 0.1943 25 H25 3.9578 36.7376 17.5401 H 1 ARGININE 0.1943 26 O26 11.2294 32.6042 20.4336 O.2 1 ARGININE -0.2761 27 C27 12.1120 34.4570 21.6000 C.3 1 ARGININE 0.0122 28 H28 8.6566 36.5354 24.2545 H 1 ARGININE 0.1450 29 H29 7.4484 35.4855 24.9165 H 1 ARGININE 0.1450 30 H30 13.0717 34.0388 21.2622 H 1 ARGININE 0.0322 31 H31 12.0921 34.4878 22.6993 H 1 ARGININE 0.0322 32 H32 11.9959 35.4760 21.2024 H 1 ARGININE 0.0322 33 H33 6.9627 39.2203 18.5705 H 1 ARGININE 0.1943 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 3 6 1 5 4 5 2 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 9 11 1 11 1 12 am 12 4 13 am 13 1 14 1 14 2 15 1 15 3 16 1 16 3 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 11 23 1 23 10 24 1 24 10 25 1 25 12 26 2 26 12 27 1 27 13 28 1 28 13 29 1 29 27 30 1 30 27 31 1 31 27 32 1 32 11 33 1 @SUBSTRUCTURE 1 ARGININE 1 PERM 0 **** **** ########## Number : 4 ########## Source num : 19 ########## Name : test_19 ########## Description : laurate(C12) ########## Reflect : 0 ########## Energy score : -27.91 ########## intermolecular van der Waals -18.90 ########## intermolecular electrostatic -9.01 ########## RMSD from input orientation (A) : 42.32 @MOLECULE test_19 37 36 1 0 0 SMALL GASTEIGER **** laurate(C12) @ATOM 1 C1 6.8277 32.0035 19.4910 C.2 1 LAURATE 0.0417 2 O1 5.6430 32.1834 19.1012 O.co2 1 LAURATE -0.5498 3 O2 7.2167 30.8700 19.8801 O.co2 1 LAURATE -0.5498 4 C2 7.8347 33.1269 19.5128 C.3 1 LAURATE -0.0132 5 C3 9.2356 32.6882 20.0191 C.3 1 LAURATE -0.0480 6 C4 10.2363 33.8764 20.0210 C.3 1 LAURATE -0.0527 7 C5 11.6339 33.4390 20.5389 C.3 1 LAURATE -0.0530 8 C6 12.6378 34.6245 20.5341 C.3 1 LAURATE -0.0531 9 C7 14.0286 34.1915 21.0734 C.3 1 LAURATE -0.0531 10 C8 15.0365 35.3733 21.0557 C.3 1 LAURATE -0.0531 11 C9 16.4240 34.9435 21.6064 C.3 1 LAURATE -0.0531 12 C10 17.4342 36.1235 21.5845 C.3 1 LAURATE -0.0533 13 C11 18.8191 35.6935 22.1407 C.3 1 LAURATE -0.0559 14 C12 19.8290 36.8703 22.1157 C.3 1 LAURATE -0.0653 15 H15 7.4420 33.9241 20.1637 H 1 LAURATE 0.0325 16 H16 7.9226 33.5264 18.4900 H 1 LAURATE 0.0325 17 H17 9.1416 32.2892 21.0427 H 1 LAURATE 0.0269 18 H18 9.6223 31.8876 19.3670 H 1 LAURATE 0.0269 19 H19 10.3340 34.2718 18.9966 H 1 LAURATE 0.0265 20 H20 9.8450 34.6806 20.6658 H 1 LAURATE 0.0265 21 H21 11.5349 33.0496 21.5655 H 1 LAURATE 0.0265 22 H22 12.0234 32.6304 19.8987 H 1 LAURATE 0.0265 23 H23 12.7472 35.0040 19.5048 H 1 LAURATE 0.0265 24 H24 12.2425 35.4396 21.1625 H 1 LAURATE 0.0265 25 H25 13.9188 33.8221 22.1064 H 1 LAURATE 0.0265 26 H26 14.4208 33.3697 20.4522 H 1 LAURATE 0.0265 27 H27 15.1518 35.7373 20.0215 H 1 LAURATE 0.0265 28 H28 14.6411 36.1986 21.6703 H 1 LAURATE 0.0265 29 H29 16.3083 34.5830 22.6418 H 1 LAURATE 0.0265 30 H30 16.8182 34.1156 20.9945 H 1 LAURATE 0.0265 31 H31 17.5535 36.4817 20.5487 H 1 LAURATE 0.0265 32 H32 17.0396 36.9531 22.1940 H 1 LAURATE 0.0265 33 H33 18.7058 35.3387 23.1786 H 1 LAURATE 0.0263 34 H34 19.2189 34.8640 21.5340 H 1 LAURATE 0.0263 35 H35 20.8019 36.5426 22.5148 H 1 LAURATE 0.0230 36 H36 19.4613 37.7056 22.7316 H 1 LAURATE 0.0230 37 H37 19.9758 37.2285 21.0849 H 1 LAURATE 0.0230 @BOND 1 1 2 ar 2 1 3 ar 3 4 5 1 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 1 10 11 12 1 11 12 13 1 12 13 14 1 13 1 4 1 14 4 15 1 15 4 16 1 16 5 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 7 21 1 21 7 22 1 22 8 23 1 23 8 24 1 24 9 25 1 25 9 26 1 26 10 27 1 27 10 28 1 28 11 29 1 29 11 30 1 30 12 31 1 31 12 32 1 32 13 33 1 33 13 34 1 34 14 35 1 35 14 36 1 36 14 37 1 @SUBSTRUCTURE 1 LAURATE 1 PERM 0 **** **** ########## Number : 5 ########## Source num : 28 ########## Name : test_28 ########## Description : vitamin D3 ########## Reflect : 0 ########## Energy score : -26.87 ########## intermolecular van der Waals -26.99 ########## intermolecular electrostatic 0.12 ########## RMSD from input orientation (A) : 42.49 @MOLECULE test_28 72 74 1 0 0 SMALL GASTEIGER **** vitamin D3 @ATOM 1 C1 6.6250 32.3989 19.1826 C.3 1 VITAMIN_D3 -0.0256 2 C2 5.1750 32.3877 19.7303 C.3 1 VITAMIN_D3 -0.0226 3 C3 5.1683 32.4158 21.2805 C.3 1 VITAMIN_D3 0.0595 4 C4 5.8724 33.6976 21.8000 C.3 1 VITAMIN_D3 -0.0013 5 C5 7.2605 33.8025 21.2110 C.2 1 VITAMIN_D3 -0.0423 6 C6 8.3255 34.0745 21.9813 C.2 1 VITAMIN_D3 -0.0583 7 C7 9.7144 34.1197 21.4798 C.2 1 VITAMIN_D3 -0.0620 8 C8 10.6647 34.9994 21.8339 C.2 1 VITAMIN_D3 -0.0659 9 C9 10.4264 36.1523 22.7877 C.3 1 VITAMIN_D3 -0.0312 10 C10 7.3725 33.5799 19.7535 C.2 1 VITAMIN_D3 -0.0511 11 C11 11.4605 36.1207 23.9431 C.3 1 VITAMIN_D3 -0.0488 12 C12 12.9164 36.0238 23.4038 C.3 1 VITAMIN_D3 -0.0465 13 C13 13.1120 34.7940 22.4572 C.3 1 VITAMIN_D3 -0.0225 14 C14 12.0820 34.9461 21.3019 C.3 1 VITAMIN_D3 -0.0139 15 C15 12.5323 33.8823 20.2756 C.3 1 VITAMIN_D3 -0.0457 16 C16 14.0843 33.9310 20.3697 C.3 1 VITAMIN_D3 -0.0489 17 C17 14.4469 34.7704 21.6378 C.3 1 VITAMIN_D3 -0.0325 18 C18 12.9055 33.4537 23.2336 C.3 1 VITAMIN_D3 -0.0588 19 C19 8.0895 34.3968 18.9688 C.2 1 VITAMIN_D3 -0.0952 20 C20 15.7703 34.2765 22.3215 C.3 1 VITAMIN_D3 -0.0405 21 C21 16.1520 35.0915 23.5918 C.3 1 VITAMIN_D3 -0.0621 22 C22 16.9879 34.2285 21.3356 C.3 1 VITAMIN_D3 -0.0502 23 C23 17.4734 35.6107 20.8093 C.3 1 VITAMIN_D3 -0.0526 24 C24 18.6414 35.5063 19.7828 C.3 1 VITAMIN_D3 -0.0507 25 C25 19.9401 34.8032 20.2855 C.3 1 VITAMIN_D3 -0.0467 26 C26 21.0199 34.8363 19.1661 C.3 1 VITAMIN_D3 -0.0627 27 C27 20.5045 35.4568 21.5782 C.3 1 VITAMIN_D3 -0.0627 28 O1 3.8001 32.3718 21.7248 O.3 1 VITAMIN_D3 -0.3915 29 H1 6.5910 32.4165 18.0809 H 1 VITAMIN_D3 0.0314 30 H2 7.1498 31.4817 19.4936 H 1 VITAMIN_D3 0.0314 31 H3 4.6530 31.4828 19.3774 H 1 VITAMIN_D3 0.0293 32 H4 4.6311 33.2680 19.3499 H 1 VITAMIN_D3 0.0293 33 H5 5.7045 31.5248 21.6534 H 1 VITAMIN_D3 0.0596 34 H6 5.8836 33.6723 22.9016 H 1 VITAMIN_D3 0.0338 35 H7 5.2988 34.5836 21.4863 H 1 VITAMIN_D3 0.0338 36 H8 8.1740 34.2527 23.0450 H 1 VITAMIN_D3 0.0620 37 H9 9.9369 33.3415 20.7539 H 1 VITAMIN_D3 0.0617 38 H10 9.4126 36.1859 23.2109 H 1 VITAMIN_D3 0.0310 39 H11 10.5620 37.0861 22.2191 H 1 VITAMIN_D3 0.0310 40 H12 11.2391 35.2714 24.6080 H 1 VITAMIN_D3 0.0268 41 H13 11.3556 37.0396 24.5454 H 1 VITAMIN_D3 0.0268 42 H14 13.5831 35.9824 24.2741 H 1 VITAMIN_D3 0.0271 43 H15 13.1425 36.9562 22.8616 H 1 VITAMIN_D3 0.0271 44 H16 12.2351 35.9168 20.7972 H 1 VITAMIN_D3 0.0351 45 H17 12.1548 34.0941 19.2611 H 1 VITAMIN_D3 0.0271 46 H18 12.1786 32.8813 20.5670 H 1 VITAMIN_D3 0.0271 47 H19 14.5183 34.3938 19.4671 H 1 VITAMIN_D3 0.0268 48 H20 14.4656 32.8986 20.4367 H 1 VITAMIN_D3 0.0268 49 H21 14.6124 35.8117 21.3208 H 1 VITAMIN_D3 0.0309 50 H22 13.4849 33.4620 24.1674 H 1 VITAMIN_D3 0.0235 51 H23 13.2311 32.5771 22.6570 H 1 VITAMIN_D3 0.0235 52 H24 11.8503 33.2917 23.4936 H 1 VITAMIN_D3 0.0235 53 H25 8.6071 35.2661 19.3726 H 1 VITAMIN_D3 0.0538 54 H26 8.1768 34.2286 17.8960 H 1 VITAMIN_D3 0.0538 55 H27 15.6144 33.2336 22.6462 H 1 VITAMIN_D3 0.0301 56 H28 17.1937 34.8973 23.8897 H 1 VITAMIN_D3 0.0233 57 H29 15.5291 34.8038 24.4492 H 1 VITAMIN_D3 0.0233 58 H30 16.0398 36.1713 23.4130 H 1 VITAMIN_D3 0.0233 59 H31 16.7614 33.5901 20.4686 H 1 VITAMIN_D3 0.0268 60 H32 17.8205 33.7458 21.8703 H 1 VITAMIN_D3 0.0268 61 H33 17.7728 36.2607 21.6448 H 1 VITAMIN_D3 0.0265 62 H34 16.6464 36.1128 20.2843 H 1 VITAMIN_D3 0.0265 63 H35 18.9024 36.5290 19.4630 H 1 VITAMIN_D3 0.0268 64 H36 18.2731 34.9645 18.8955 H 1 VITAMIN_D3 0.0268 65 H37 19.7292 33.7399 20.4906 H 1 VITAMIN_D3 0.0295 66 H38 21.3006 35.8746 18.9309 H 1 VITAMIN_D3 0.0232 67 H39 20.6409 34.3598 18.2484 H 1 VITAMIN_D3 0.0232 68 H40 21.9248 34.2949 19.4833 H 1 VITAMIN_D3 0.0232 69 H41 21.4664 34.9954 21.8509 H 1 VITAMIN_D3 0.0232 70 H42 19.8203 35.3195 22.4284 H 1 VITAMIN_D3 0.0232 71 H43 20.6659 36.5345 21.4227 H 1 VITAMIN_D3 0.0232 72 H44 3.7208 32.3596 22.6731 H 1 VITAMIN_D3 0.2098 @BOND 1 1 2 1 2 1 10 1 3 2 3 1 4 3 4 1 5 3 28 1 6 4 5 1 7 5 6 2 8 5 10 1 9 6 7 1 10 7 8 2 11 8 9 1 12 8 14 1 13 9 11 1 14 10 19 2 15 11 12 1 16 12 13 1 17 13 14 1 18 13 17 1 19 13 18 1 20 14 15 1 21 15 16 1 22 16 17 1 23 17 20 1 24 20 21 1 25 20 22 1 26 22 23 1 27 23 24 1 28 24 25 1 29 25 26 1 30 25 27 1 31 1 29 1 32 1 30 1 33 2 31 1 34 2 32 1 35 3 33 1 36 4 34 1 37 4 35 1 38 6 36 1 39 7 37 1 40 9 38 1 41 9 39 1 42 11 40 1 43 11 41 1 44 12 42 1 45 12 43 1 46 14 44 1 47 15 45 1 48 15 46 1 49 16 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 18 51 1 54 18 52 1 55 19 53 1 56 19 54 1 57 20 55 1 58 21 56 1 59 21 57 1 60 21 58 1 61 22 59 1 62 22 60 1 63 23 61 1 64 23 62 1 65 24 63 1 66 24 64 1 67 25 65 1 68 26 66 1 69 26 67 1 70 26 68 1 71 27 69 1 72 27 70 1 73 27 71 1 74 28 72 1 @SUBSTRUCTURE 1 VITAMIN_D3 1 PERM 0 **** **** ########## Number : 6 ########## Source num : 4 ########## Name : test_04 ########## Description : 1,4,6-gonatriene-3,17-dione ########## Reflect : 0 ########## Energy score : -25.38 ########## intermolecular van der Waals -24.18 ########## intermolecular electrostatic -1.20 ########## RMSD from input orientation (A) : 41.15 @MOLECULE test_04 37 40 1 0 0 SMALL GASTEIGER **** 1,4,6-gonatriene-3,17-dione @ATOM 1 C1 7.2698 32.8329 19.5205 C.2 1 GONATRIENE_3_17_DIONE -0.0727 2 C2 6.0373 32.3511 19.7115 C.2 1 GONATRIENE_3_17_DIONE -0.0183 3 C3 5.4179 32.4051 21.0402 C.2 1 GONATRIENE_3_17_DIONE 0.1790 4 C4 6.1475 33.0462 22.1406 C.2 1 GONATRIENE_3_17_DIONE -0.0112 5 C5 7.3759 33.5472 21.9576 C.2 1 GONATRIENE_3_17_DIONE -0.0369 6 C6 8.0596 34.2329 23.0708 C.2 1 GONATRIENE_3_17_DIONE -0.0615 7 C7 9.0867 35.0616 22.8553 C.2 1 GONATRIENE_3_17_DIONE -0.0801 8 C8 9.6149 35.3588 21.4731 C.3 1 GONATRIENE_3_17_DIONE -0.0155 9 C9 8.6405 34.8922 20.3387 C.3 1 GONATRIENE_3_17_DIONE -0.0242 10 C10 8.0964 33.4568 20.6271 C.3 1 GONATRIENE_3_17_DIONE 0.0061 11 C11 9.3051 35.0950 18.9388 C.3 1 GONATRIENE_3_17_DIONE -0.0482 12 C12 10.6910 34.4015 18.8232 C.3 1 GONATRIENE_3_17_DIONE -0.0429 13 C13 11.5943 34.9962 19.9270 C.3 1 GONATRIENE_3_17_DIONE 0.0209 14 C14 11.0043 34.6840 21.3165 C.3 1 GONATRIENE_3_17_DIONE -0.0246 15 C15 12.1430 35.1360 22.2652 C.3 1 GONATRIENE_3_17_DIONE -0.0423 16 C16 13.4116 34.5482 21.5833 C.3 1 GONATRIENE_3_17_DIONE 0.0064 17 C17 12.9792 34.4664 20.1428 C.2 1 GONATRIENE_3_17_DIONE 0.1367 18 O1 4.3100 31.9279 21.2261 O.2 1 GONATRIENE_3_17_DIONE -0.2879 19 O2 13.6688 33.9968 19.2524 O.2 1 GONATRIENE_3_17_DIONE -0.2971 20 H1 7.6856 32.7361 18.5181 H 1 GONATRIENE_3_17_DIONE 0.0579 21 H2 5.4790 31.9046 18.8873 H 1 GONATRIENE_3_17_DIONE 0.0653 22 H3 5.6524 33.1130 23.1097 H 1 GONATRIENE_3_17_DIONE 0.0659 23 H4 7.7195 34.0704 24.0948 H 1 GONATRIENE_3_17_DIONE 0.0617 24 H5 9.5659 35.5449 23.7085 H 1 GONATRIENE_3_17_DIONE 0.0575 25 H6 9.7444 36.4509 21.3881 H 1 GONATRIENE_3_17_DIONE 0.0349 26 H7 7.7511 35.5480 20.3579 H 1 GONATRIENE_3_17_DIONE 0.0315 27 H8 8.9204 32.7443 20.7614 H 1 GONATRIENE_3_17_DIONE 0.0394 28 H9 9.4558 36.1775 18.7886 H 1 GONATRIENE_3_17_DIONE 0.0269 29 H10 8.6469 34.7678 18.1217 H 1 GONATRIENE_3_17_DIONE 0.0269 30 H11 11.1393 34.6023 17.8363 H 1 GONATRIENE_3_17_DIONE 0.0272 31 H12 10.5940 33.3111 18.9429 H 1 GONATRIENE_3_17_DIONE 0.0272 32 H13 11.6957 36.0843 19.7743 H 1 GONATRIENE_3_17_DIONE 0.0380 33 H14 10.9097 33.5940 21.4512 H 1 GONATRIENE_3_17_DIONE 0.0313 34 H15 12.0170 34.7750 23.2990 H 1 GONATRIENE_3_17_DIONE 0.0272 35 H16 12.1930 36.2374 22.2784 H 1 GONATRIENE_3_17_DIONE 0.0272 36 H17 13.6188 33.5289 21.9463 H 1 GONATRIENE_3_17_DIONE 0.0342 37 H18 14.3022 35.1806 21.7247 H 1 GONATRIENE_3_17_DIONE 0.0342 @BOND 1 1 2 2 2 1 10 1 3 2 3 1 4 3 4 1 5 3 18 2 6 4 5 2 7 5 6 1 8 5 10 1 9 6 7 2 10 7 8 1 11 8 9 1 12 8 14 1 13 9 10 1 14 9 11 1 15 11 12 1 16 12 13 1 17 13 14 1 18 13 17 1 19 14 15 1 20 15 16 1 21 16 17 1 22 17 19 2 23 1 20 1 24 2 21 1 25 4 22 1 26 6 23 1 27 7 24 1 28 8 25 1 29 9 26 1 30 10 27 1 31 11 28 1 32 11 29 1 33 12 30 1 34 12 31 1 35 13 32 1 36 14 33 1 37 15 34 1 38 15 35 1 39 16 36 1 40 16 37 1 @SUBSTRUCTURE 1 GONATRIENE_3_17_DIONE 1 PERM 0 **** **** ########## Number : 7 ########## Source num : 21 ########## Name : test_21 ########## Description : phenothiazine ########## Reflect : 0 ########## Energy score : -22.99 ########## intermolecular van der Waals -22.45 ########## intermolecular electrostatic -0.54 ########## RMSD from input orientation (A) : 40.92 @MOLECULE test_21 23 25 1 0 0 SMALL GASTEIGER **** phenothiazine @ATOM 1 C1 4.4208 32.1189 21.3525 C.ar 1 PHENOTHIAZINE -0.0465 2 C2 4.2460 32.0258 19.9693 C.ar 1 PHENOTHIAZINE -0.0606 3 C3 5.3354 32.2208 19.1159 C.ar 1 PHENOTHIAZINE -0.0602 4 C4 6.5971 32.5111 19.6433 C.ar 1 PHENOTHIAZINE -0.0425 5 N1 8.0412 32.9134 21.5945 N.3 1 PHENOTHIAZINE -0.2567 6 C5 9.0650 34.8602 22.6965 C.ar 1 PHENOTHIAZINE -0.0425 7 C6 9.0728 35.7889 23.7416 C.ar 1 PHENOTHIAZINE -0.0602 8 C7 8.1071 35.7190 24.7495 C.ar 1 PHENOTHIAZINE -0.0606 9 C8 7.1356 34.7153 24.7135 C.ar 1 PHENOTHIAZINE -0.0465 10 S1 5.9050 32.5009 23.6383 S.3 1 PHENOTHIAZINE -0.0863 11 C9 5.6827 32.4078 21.8796 C.ar 1 PHENOTHIAZINE 0.0309 12 C10 6.7749 32.6094 21.0296 C.ar 1 PHENOTHIAZINE 0.0338 13 C11 8.0859 33.8590 22.6521 C.ar 1 PHENOTHIAZINE 0.0338 14 C12 7.1274 33.7877 23.6680 C.ar 1 PHENOTHIAZINE 0.0309 15 H1 3.5766 31.9664 22.0173 H 1 PHENOTHIAZINE 0.0629 16 H2 3.2662 31.8021 19.5586 H 1 PHENOTHIAZINE 0.0618 17 H3 5.2007 32.1465 18.0410 H 1 PHENOTHIAZINE 0.0618 18 H4 7.4312 32.6583 18.9648 H 1 PHENOTHIAZINE 0.0634 19 H5 8.7834 33.1201 20.8355 H 1 PHENOTHIAZINE 0.1336 20 H6 9.8253 34.9281 21.9253 H 1 PHENOTHIAZINE 0.0634 21 H7 9.8303 36.5662 23.7710 H 1 PHENOTHIAZINE 0.0618 22 H8 8.1120 36.4427 25.5588 H 1 PHENOTHIAZINE 0.0618 23 H9 6.3876 34.6561 25.4977 H 1 PHENOTHIAZINE 0.0629 @BOND 1 2 1 ar 2 1 11 ar 3 3 2 ar 4 4 3 ar 5 12 4 ar 6 5 12 1 7 13 5 1 8 6 7 ar 9 6 13 ar 10 7 8 ar 11 8 9 ar 12 9 14 ar 13 11 10 1 14 10 14 1 15 11 12 ar 16 13 14 ar 17 1 15 1 18 2 16 1 19 3 17 1 20 4 18 1 21 5 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 9 23 1 @SUBSTRUCTURE 1 PHENOTHIAZINE 6 PERM 0 **** **** ########## Number : 8 ########## Source num : 7 ########## Name : test_07 ########## Description : 5h-dibenz[b,f][1,4]oxazepine ########## Reflect : 0 ########## Energy score : -22.67 ########## intermolecular van der Waals -22.12 ########## intermolecular electrostatic -0.55 ########## RMSD from input orientation (A) : 40.33 @MOLECULE test_07 24 26 1 0 0 SMALL GASTEIGER **** 5h-dibenz[b,f][1,4]oxazepine @ATOM 1 C1 8.5637 35.1936 18.8010 C.ar 1 DIBENZ_OXAZEPINE -0.0338 2 C2 8.7608 36.4879 19.2906 C.ar 1 DIBENZ_OXAZEPINE -0.0596 3 C3 8.6668 36.7348 20.6625 C.ar 1 DIBENZ_OXAZEPINE -0.0592 4 C4 8.3771 35.6837 21.5363 C.ar 1 DIBENZ_OXAZEPINE -0.0291 5 O1 7.8970 33.3638 21.9343 O.3 1 DIBENZ_OXAZEPINE -0.3065 6 C5 5.6532 33.1516 22.7854 C.ar 1 DIBENZ_OXAZEPINE -0.0305 7 C6 4.3454 32.6792 22.6453 C.ar 1 DIBENZ_OXAZEPINE -0.0593 8 C7 3.9780 31.9816 21.4911 C.ar 1 DIBENZ_OXAZEPINE -0.0610 9 C8 4.9123 31.7748 20.4719 C.ar 1 DIBENZ_OXAZEPINE -0.0507 10 C9 7.2121 32.0573 19.4811 C.2 1 DIBENZ_OXAZEPINE 0.0379 11 N1 8.0997 32.9066 19.1410 N.2 1 DIBENZ_OXAZEPINE -0.2523 12 C10 8.2702 34.1380 19.6701 C.ar 1 DIBENZ_OXAZEPINE 0.0942 13 C11 8.1793 34.3905 21.0442 C.ar 1 DIBENZ_OXAZEPINE 0.1083 14 C12 6.5882 32.9312 21.7707 C.ar 1 DIBENZ_OXAZEPINE 0.0917 15 C13 6.2157 32.2660 20.6003 C.ar 1 DIBENZ_OXAZEPINE 0.0235 16 H1 8.6391 35.0055 17.7345 H 1 DIBENZ_OXAZEPINE 0.0640 17 H2 8.9868 37.3000 18.6064 H 1 DIBENZ_OXAZEPINE 0.0618 18 H3 8.8183 37.7385 21.0477 H 1 DIBENZ_OXAZEPINE 0.0618 19 H4 8.3039 35.8697 22.6030 H 1 DIBENZ_OXAZEPINE 0.0644 20 H5 5.9462 33.6891 23.6814 H 1 DIBENZ_OXAZEPINE 0.0644 21 H6 3.6171 32.8529 23.4315 H 1 DIBENZ_OXAZEPINE 0.0618 22 H7 2.9666 31.6014 21.3860 H 1 DIBENZ_OXAZEPINE 0.0618 23 H8 4.6214 31.2332 19.5773 H 1 DIBENZ_OXAZEPINE 0.0625 24 H9 7.1696 31.1307 18.9102 H 1 DIBENZ_OXAZEPINE 0.0836 @BOND 1 2 1 ar 2 1 12 ar 3 3 2 ar 4 4 3 ar 5 13 4 ar 6 5 13 1 7 14 5 1 8 7 6 ar 9 6 14 ar 10 8 7 ar 11 9 8 ar 12 15 9 ar 13 10 11 2 14 10 15 1 15 11 12 1 16 12 13 ar 17 14 15 ar 18 1 16 1 19 2 17 1 20 3 18 1 21 4 19 1 22 6 20 1 23 7 21 1 24 8 22 1 25 9 23 1 26 10 24 1 @SUBSTRUCTURE 1 DIBENZ_OXAZEPINE 10 PERM 0 **** **** ########## Number : 9 ########## Source num : 26 ########## Name : test_26 ########## Description : vitamin A ########## Reflect : 0 ########## Energy score : -22.59 ########## intermolecular van der Waals -22.26 ########## intermolecular electrostatic -0.32 ########## RMSD from input orientation (A) : 43.42 @MOLECULE test_26 51 51 1 0 0 SMALL GASTEIGER **** vitamin A @ATOM 1 C1 8.2289 34.3436 22.2385 C.2 1 VITAMIN_A -0.0427 2 C2 7.5157 33.8391 21.2151 C.2 1 VITAMIN_A -0.0689 3 C3 6.2030 33.1134 21.4088 C.3 1 VITAMIN_A -0.0314 4 C4 5.9713 32.6417 22.8627 C.3 1 VITAMIN_A -0.0486 5 C5 6.2977 33.8145 23.8137 C.3 1 VITAMIN_A -0.0436 6 C6 7.7891 34.2510 23.6912 C.3 1 VITAMIN_A -0.0099 7 C7 9.5172 35.0110 21.9659 C.2 1 VITAMIN_A -0.0579 8 C8 10.5993 34.3109 21.6030 C.2 1 VITAMIN_A -0.0586 9 C9 11.9223 34.9043 21.2987 C.2 1 VITAMIN_A -0.0504 10 C10 13.0293 34.2030 21.5935 C.2 1 VITAMIN_A -0.0588 11 C11 14.4259 34.6478 21.3817 C.2 1 VITAMIN_A -0.0613 12 C12 15.4791 33.8341 21.5411 C.2 1 VITAMIN_A -0.0591 13 C13 16.8924 34.2338 21.3347 C.2 1 VITAMIN_A -0.0522 14 C14 17.8474 33.6284 22.0602 C.2 1 VITAMIN_A -0.0560 15 C15 19.3262 33.9379 21.9841 C.3 1 VITAMIN_A 0.0629 16 C16 7.9578 33.9580 19.7696 C.3 1 VITAMIN_A -0.0432 17 C17 7.9420 35.6278 24.4061 C.3 1 VITAMIN_A -0.0558 18 C18 8.7361 33.2267 24.3866 C.3 1 VITAMIN_A -0.0558 19 C19 12.0029 36.2715 20.6568 C.3 1 VITAMIN_A -0.0397 20 C20 17.2306 35.2934 20.3085 C.3 1 VITAMIN_A -0.0399 21 O1 19.9703 33.7209 23.2516 O.3 1 VITAMIN_A -0.3910 22 H1 6.1525 32.2334 20.7466 H 1 VITAMIN_A 0.0310 23 H2 5.3994 33.8077 21.1143 H 1 VITAMIN_A 0.0310 24 H3 6.6023 31.7684 23.0855 H 1 VITAMIN_A 0.0269 25 H4 4.9197 32.3318 22.9880 H 1 VITAMIN_A 0.0269 26 H5 6.0639 33.5288 24.8523 H 1 VITAMIN_A 0.0274 27 H6 5.6392 34.6563 23.5428 H 1 VITAMIN_A 0.0274 28 H7 9.5586 36.0935 22.0763 H 1 VITAMIN_A 0.0621 29 H8 10.4958 33.2268 21.5357 H 1 VITAMIN_A 0.0620 30 H9 12.9012 33.2147 22.0375 H 1 VITAMIN_A 0.0620 31 H10 14.6122 35.6815 21.0971 H 1 VITAMIN_A 0.0618 32 H11 15.2916 32.8049 21.8501 H 1 VITAMIN_A 0.0620 33 H12 17.5559 32.8492 22.7662 H 1 VITAMIN_A 0.0597 34 H13 19.5059 34.9951 21.7394 H 1 VITAMIN_A 0.0601 35 H14 19.7956 33.3106 21.2088 H 1 VITAMIN_A 0.0601 36 H15 8.7518 34.6982 19.5963 H 1 VITAMIN_A 0.0275 37 H16 7.0998 34.2536 19.1470 H 1 VITAMIN_A 0.0275 38 H17 8.3176 32.9770 19.4255 H 1 VITAMIN_A 0.0275 39 H18 7.5498 35.5703 25.4332 H 1 VITAMIN_A 0.0238 40 H19 7.3814 36.4040 23.8624 H 1 VITAMIN_A 0.0238 41 H20 8.9939 35.9445 24.4696 H 1 VITAMIN_A 0.0238 42 H21 8.4323 33.0643 25.4319 H 1 VITAMIN_A 0.0238 43 H22 9.7728 33.5974 24.3899 H 1 VITAMIN_A 0.0238 44 H23 8.7393 32.2569 23.8693 H 1 VITAMIN_A 0.0238 45 H24 12.3468 37.0097 21.3966 H 1 VITAMIN_A 0.0278 46 H25 11.0283 36.5943 20.2623 H 1 VITAMIN_A 0.0278 47 H26 12.6982 36.2578 19.8042 H 1 VITAMIN_A 0.0278 48 H27 18.1444 35.0334 19.7534 H 1 VITAMIN_A 0.0277 49 H28 17.3743 36.2619 20.8104 H 1 VITAMIN_A 0.0277 50 H29 16.4289 35.3956 19.5622 H 1 VITAMIN_A 0.0277 51 H30 19.9240 32.8153 23.5411 H 1 VITAMIN_A 0.2098 @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 2 16 1 6 3 4 1 7 4 5 1 8 5 6 1 9 6 17 1 10 6 18 1 11 7 8 2 12 8 9 1 13 9 10 2 14 9 19 1 15 10 11 1 16 11 12 2 17 12 13 1 18 13 14 2 19 13 20 1 20 14 15 1 21 15 21 1 22 3 22 1 23 3 23 1 24 4 24 1 25 4 25 1 26 5 26 1 27 5 27 1 28 7 28 1 29 8 29 1 30 10 30 1 31 11 31 1 32 12 32 1 33 14 33 1 34 15 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 17 40 1 41 17 41 1 42 18 42 1 43 18 43 1 44 18 44 1 45 19 45 1 46 19 46 1 47 19 47 1 48 20 48 1 49 20 49 1 50 20 50 1 51 21 51 1 @SUBSTRUCTURE 1 VITAMIN_A 1 PERM 0 **** **** ########## Number : 10 ########## Source num : 16 ########## Name : test_16 ########## Description : guanine ########## Reflect : 0 ########## Energy score : -22.54 ########## intermolecular van der Waals -22.91 ########## intermolecular electrostatic 0.37 ########## RMSD from input orientation (A) : 38.68 @MOLECULE test_16 16 17 1 0 0 SMALL GASTEIGER **** guanine @ATOM 1 N1 4.1292 31.9673 20.9180 N.am 1 GUANINE -0.2529 2 C1 4.6579 31.9814 22.1829 C.2 1 GUANINE 0.1859 3 N2 5.8979 32.2218 22.3752 N.2 1 GUANINE -0.2008 4 C2 6.7799 32.4848 21.2675 C.2 1 GUANINE 0.1577 5 C3 6.2880 32.4755 20.0307 C.2 1 GUANINE 0.1670 6 C4 4.8682 32.2023 19.7999 C.2 1 GUANINE 0.2720 7 N3 7.4633 32.7724 19.2594 N.2 1 GUANINE -0.2316 8 C5 8.4459 32.9164 20.0375 C.2 1 GUANINE 0.0875 9 N4 8.0630 32.7479 21.2704 N.pl3 1 GUANINE -0.2885 10 N5 3.8654 31.7426 23.1947 N.pl3 1 GUANINE -0.3307 11 O1 4.4222 32.1964 18.6636 O.2 1 GUANINE -0.2680 12 H1 3.1553 31.7780 20.7762 H 1 GUANINE 0.1578 13 H2 9.4606 33.1474 19.7142 H 1 GUANINE 0.1001 14 H3 8.6635 32.8100 22.1058 H 1 GUANINE 0.1545 15 H4 4.2429 31.7486 24.1546 H 1 GUANINE 0.1449 16 H5 2.8627 31.5463 23.0564 H 1 GUANINE 0.1449 @BOND 1 1 2 1 2 1 6 am 3 2 3 2 4 2 10 1 5 3 4 1 6 4 5 2 7 4 9 1 8 5 6 1 9 5 7 1 10 6 11 2 11 7 8 2 12 8 9 1 13 1 12 1 14 8 13 1 15 9 14 1 16 10 15 1 17 10 16 1 @SUBSTRUCTURE 1 GUANINE 1 PERM 0 **** **** ########## Number : 11 ########## Source num : 20 ########## Name : test_20 ########## Description : palmitoleate(C16) ########## Reflect : 0 ########## Energy score : -22.35 ########## intermolecular van der Waals -19.60 ########## intermolecular electrostatic -2.75 ########## RMSD from input orientation (A) : 42.33 @MOLECULE test_20 47 46 1 0 0 SMALL GASTEIGER **** palmitoleate(C16) @ATOM 1 C1 4.1139 32.4223 22.3707 C.2 1 PALMITOLEATE 0.0417 2 O1 3.3715 32.7398 23.3380 O.co2 1 PALMITOLEATE -0.5498 3 O2 3.6607 32.3393 21.1980 O.co2 1 PALMITOLEATE -0.5498 4 C2 5.5817 32.1227 22.5381 C.3 1 PALMITOLEATE -0.0132 5 C3 6.4440 33.1697 21.7846 C.3 1 PALMITOLEATE -0.0480 6 C4 7.9618 32.8893 21.9610 C.3 1 PALMITOLEATE -0.0527 7 C5 8.8219 33.9308 21.1936 C.3 1 PALMITOLEATE -0.0530 8 C6 10.3408 33.6548 21.3668 C.3 1 PALMITOLEATE -0.0528 9 C7 11.1963 34.6961 20.5938 C.3 1 PALMITOLEATE -0.0496 10 C8 12.7166 34.4201 20.7532 C.3 1 PALMITOLEATE -0.0348 11 C9 13.5545 35.4161 19.9845 C.2 1 PALMITOLEATE -0.0879 12 C10 14.8838 35.3321 19.8251 C.2 1 PALMITOLEATE -0.0879 13 C11 15.7765 34.2500 20.3907 C.3 1 PALMITOLEATE -0.0348 14 C12 16.9448 34.8808 21.1954 C.3 1 PALMITOLEATE -0.0496 15 C13 17.8948 33.7930 21.7684 C.3 1 PALMITOLEATE -0.0528 16 C14 19.0734 34.4260 22.5579 C.3 1 PALMITOLEATE -0.0533 17 C15 20.0240 33.3372 23.1265 C.3 1 PALMITOLEATE -0.0559 18 C16 21.2017 33.9698 23.9128 C.3 1 PALMITOLEATE -0.0653 19 H19 21.8625 33.1811 24.3062 H 1 PALMITOLEATE 0.0230 20 H20 5.7826 31.1140 22.1435 H 1 PALMITOLEATE 0.0325 21 H21 5.8386 32.1312 23.6096 H 1 PALMITOLEATE 0.0325 22 H22 6.1905 33.1453 20.7118 H 1 PALMITOLEATE 0.0269 23 H23 6.2078 34.1745 22.1726 H 1 PALMITOLEATE 0.0269 24 H24 8.2167 32.9246 23.0331 H 1 PALMITOLEATE 0.0265 25 H25 8.1909 31.8788 21.5845 H 1 PALMITOLEATE 0.0265 26 H26 8.5656 33.8935 20.1221 H 1 PALMITOLEATE 0.0265 27 H27 8.5901 34.9412 21.5689 H 1 PALMITOLEATE 0.0265 28 H28 10.5993 33.6937 22.4378 H 1 PALMITOLEATE 0.0265 29 H29 10.5714 32.6439 20.9926 H 1 PALMITOLEATE 0.0265 30 H30 10.9351 34.6596 19.5232 H 1 PALMITOLEATE 0.0268 31 H31 10.9693 35.7070 20.9718 H 1 PALMITOLEATE 0.0268 32 H32 12.9865 34.4762 21.8199 H 1 PALMITOLEATE 0.0307 33 H33 12.9274 33.4045 20.3822 H 1 PALMITOLEATE 0.0307 34 H34 13.0444 36.2651 19.5249 H 1 PALMITOLEATE 0.0569 35 H35 15.3757 36.1083 19.2353 H 1 PALMITOLEATE 0.0569 36 H36 15.2336 33.5577 21.0506 H 1 PALMITOLEATE 0.0307 37 H37 16.1818 33.6683 19.5475 H 1 PALMITOLEATE 0.0307 38 H38 17.5209 35.5536 20.5384 H 1 PALMITOLEATE 0.0268 39 H39 16.5278 35.4790 22.0225 H 1 PALMITOLEATE 0.0268 40 H40 17.3254 33.1267 22.4373 H 1 PALMITOLEATE 0.0265 41 H41 18.2965 33.1885 20.9386 H 1 PALMITOLEATE 0.0265 42 H42 19.6444 35.0924 21.8906 H 1 PALMITOLEATE 0.0265 43 H43 18.6730 35.0300 23.3887 H 1 PALMITOLEATE 0.0265 44 H44 19.4601 32.6693 23.7987 H 1 PALMITOLEATE 0.0263 45 H45 20.4293 32.7317 22.2989 H 1 PALMITOLEATE 0.0263 46 H46 21.7930 34.6265 23.2557 H 1 PALMITOLEATE 0.0230 47 H47 20.8232 34.5641 24.7591 H 1 PALMITOLEATE 0.0230 @BOND 1 1 2 ar 2 1 3 ar 3 4 5 1 4 5 6 1 5 6 7 1 6 7 8 1 7 8 9 1 8 9 10 1 9 10 11 1 10 11 12 2 11 12 13 1 12 13 14 1 13 14 15 1 14 15 16 1 15 16 17 1 16 17 18 1 17 18 19 1 18 1 4 1 19 4 20 1 20 4 21 1 21 5 22 1 22 5 23 1 23 6 24 1 24 6 25 1 25 7 26 1 26 7 27 1 27 8 28 1 28 8 29 1 29 9 30 1 30 9 31 1 31 10 32 1 32 10 33 1 33 11 34 1 34 12 35 1 35 13 36 1 36 13 37 1 37 14 38 1 38 14 39 1 39 15 40 1 40 15 41 1 41 16 42 1 42 16 43 1 43 17 44 1 44 17 45 1 45 18 46 1 46 18 47 1 @SUBSTRUCTURE 1 PALMITOLEATE 1 PERM 0 **** **** ########## Number : 12 ########## Source num : 17 ########## Name : test_17 ########## Description : adenine ########## Reflect : 0 ########## Energy score : -22.17 ########## intermolecular van der Waals -20.92 ########## intermolecular electrostatic -1.25 ########## RMSD from input orientation (A) : 39.04 @MOLECULE test_17 15 16 1 0 0 SMALL GASTEIGER **** adenine @ATOM 1 N1 4.2097 31.9815 20.9486 N.ar 1 ADENINE -0.2189 2 C1 4.7306 31.9911 22.2017 C.ar 1 ADENINE 0.1203 3 N2 6.0402 32.2405 22.4399 N.ar 1 ADENINE -0.2183 4 C2 6.8418 32.4839 21.3866 C.ar 1 ADENINE 0.1543 5 C3 6.3133 32.4737 20.1048 C.ar 1 ADENINE 0.1445 6 C4 4.9681 32.2184 19.8533 C.ar 1 ADENINE 0.1469 7 N3 7.3433 32.7454 19.2929 N.2 1 ADENINE -0.2334 8 C5 8.3986 32.9079 19.9771 C.2 1 ADENINE 0.0875 9 N4 8.1612 32.7626 21.2534 N.pl3 1 ADENINE -0.2886 10 N5 4.4618 32.2092 18.5994 N.pl3 1 ADENINE -0.3413 11 H1 4.0752 31.7920 23.0415 H 1 ADENINE 0.1048 12 H2 9.3721 33.1384 19.5450 H 1 ADENINE 0.1001 13 H3 8.8473 32.8433 22.0183 H 1 ADENINE 0.1545 14 H4 5.0716 32.3952 17.7891 H 1 ADENINE 0.1438 15 H5 3.4609 32.0153 18.4491 H 1 ADENINE 0.1438 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 5 7 1 9 7 8 2 10 8 9 1 11 6 10 1 12 2 11 1 13 8 12 1 14 9 13 1 15 10 14 1 16 10 15 1 @SUBSTRUCTURE 1 ADENINE 1 PERM 0 **** **** ########## Number : 13 ########## Source num : 11 ########## Name : test_11 ########## Description : beta-D-glucopyranose ########## Reflect : 0 ########## Energy score : -19.81 ########## intermolecular van der Waals -17.83 ########## intermolecular electrostatic -1.98 ########## RMSD from input orientation (A) : 40.04 @MOLECULE test_11 24 24 1 0 0 SMALL GASTEIGER **** beta-D-glucopyranose @ATOM 1 O5 7.6691 32.8635 19.5774 O.3 1 GLUCOSE -0.3407 2 C5 8.4429 33.8884 20.2340 C.3 1 GLUCOSE 0.1130 3 C4 8.3682 33.7125 21.7780 C.3 1 GLUCOSE 0.1119 4 C3 6.8856 33.7270 22.2268 C.3 1 GLUCOSE 0.1141 5 C2 6.0951 32.6523 21.4427 C.3 1 GLUCOSE 0.1339 6 C1 6.2712 32.8914 19.9254 C.3 1 GLUCOSE 0.1854 7 O4 9.0300 34.7704 22.4941 O.3 1 GLUCOSE -0.3865 8 O3 6.7794 33.4425 23.6319 O.3 1 GLUCOSE -0.3864 9 O2 4.6965 32.7141 21.7685 O.3 1 GLUCOSE -0.3841 10 O1 5.5979 31.8357 19.2215 O.3 1 GLUCOSE -0.3649 11 C6 9.8884 33.7667 19.6879 C.3 1 GLUCOSE 0.0730 12 O6 9.8382 33.8175 18.2512 O.3 1 GLUCOSE -0.3924 13 HO1 5.6849 31.9214 18.2777 H 1 GLUCOSE 0.2126 14 H14 8.0573 34.8833 19.9545 H 1 GLUCOSE 0.0647 15 H15 8.8027 32.7386 22.0619 H 1 GLUCOSE 0.0647 16 H16 6.4430 34.7165 22.0173 H 1 GLUCOSE 0.0648 17 H17 6.4907 31.6505 21.6850 H 1 GLUCOSE 0.0671 18 H18 5.8179 33.8581 19.6442 H 1 GLUCOSE 0.0935 19 H19 9.9706 34.7902 22.3577 H 1 GLUCOSE 0.2100 20 H20 7.2494 34.0762 24.1643 H 1 GLUCOSE 0.2100 21 H21 4.5360 32.5690 22.6956 H 1 GLUCOSE 0.2101 22 H22 10.3235 32.8065 20.0114 H 1 GLUCOSE 0.0584 23 H23 10.5193 34.5915 20.0577 H 1 GLUCOSE 0.0584 24 H24 10.6975 33.7371 17.8486 H 1 GLUCOSE 0.2095 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 3 7 1 8 4 8 1 9 5 9 1 10 6 10 1 11 2 11 1 12 11 12 1 13 10 13 1 14 2 14 1 15 3 15 1 16 4 16 1 17 5 17 1 18 6 18 1 19 7 19 1 20 8 20 1 21 9 21 1 22 11 22 1 23 11 23 1 24 12 24 1 @SUBSTRUCTURE 1 GLUCOSE 1 PERM 0 **** **** ########## Number : 14 ########## Source num : 15 ########## Name : test_15 ########## Description : fluorene ########## Reflect : 0 ########## Energy score : -19.14 ########## intermolecular van der Waals -19.16 ########## intermolecular electrostatic 0.02 ########## RMSD from input orientation (A) : 40.72 @MOLECULE test_15 23 25 1 0 0 SMALL GASTEIGER **** fluorene @ATOM 1 C1 5.7544 32.3905 19.2628 C.ar 1 FLUORENE -0.0577 2 C2 4.5252 31.8602 19.6710 C.ar 1 FLUORENE -0.0615 3 C3 4.0938 31.9961 20.9972 C.ar 1 FLUORENE -0.0612 4 C4 4.8840 32.6631 21.9403 C.ar 1 FLUORENE -0.0538 5 C5 7.0933 34.2495 23.5939 C.ar 1 FLUORENE -0.0538 6 C6 8.2060 34.9491 24.0748 C.ar 1 FLUORENE -0.0612 7 C7 9.2721 35.2686 23.2236 C.ar 1 FLUORENE -0.0615 8 C8 9.2445 34.8959 21.8748 C.ar 1 FLUORENE -0.0577 9 C9 7.9067 33.7027 19.9675 C.3 1 FLUORENE -0.0013 10 C10 6.5409 33.0552 20.2054 C.ar 1 FLUORENE -0.0353 11 C11 6.1100 33.1862 21.5234 C.ar 1 FLUORENE -0.0141 12 C12 7.0769 33.8802 22.2471 C.ar 1 FLUORENE -0.0141 13 C13 8.1335 34.1984 21.3973 C.ar 1 FLUORENE -0.0353 14 H1 6.0933 32.2895 18.2371 H 1 FLUORENE 0.0621 15 H2 3.9007 31.3386 18.9524 H 1 FLUORENE 0.0618 16 H3 3.1371 31.5796 21.2967 H 1 FLUORENE 0.0618 17 H4 4.5485 32.7681 22.9662 H 1 FLUORENE 0.0624 18 H5 6.2688 34.0030 24.2539 H 1 FLUORENE 0.0624 19 H6 8.2432 35.2467 25.1183 H 1 FLUORENE 0.0618 20 H7 10.1284 35.8104 23.6132 H 1 FLUORENE 0.0618 21 H8 10.0665 35.1412 21.2107 H 1 FLUORENE 0.0621 22 H9 7.8465 34.5344 19.2498 H 1 FLUORENE 0.0362 23 H10 8.6639 32.9646 19.6632 H 1 FLUORENE 0.0362 @BOND 1 1 2 ar 2 1 10 ar 3 2 3 ar 4 3 4 ar 5 4 11 ar 6 6 5 ar 7 5 12 ar 8 7 6 ar 9 8 7 ar 10 13 8 ar 11 10 9 1 12 9 13 1 13 10 11 ar 14 11 12 ar 15 12 13 ar 16 1 14 1 17 2 15 1 18 3 16 1 19 4 17 1 20 5 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 9 22 1 25 9 23 1 @SUBSTRUCTURE 1 FLUORENE 1 PERM 0 **** **** ########## Number : 15 ########## Source num : 12 ########## Name : test_12 ########## Description : beta-D-ribofuranose ########## Reflect : 0 ########## Energy score : -18.80 ########## intermolecular van der Waals -17.10 ########## intermolecular electrostatic -1.70 ########## RMSD from input orientation (A) : 39.78 @MOLECULE test_12 20 20 1 0 0 SMALL GASTEIGER **** beta-D-ribofuranose @ATOM 1 C1 5.4941 32.2473 22.1127 C.3 1 RIBOSE 0.1854 2 C2 4.6335 32.8724 20.9834 C.3 1 RIBOSE 0.1339 3 C3 5.6455 33.2243 19.8584 C.3 1 RIBOSE 0.1141 4 C4 7.0252 32.9877 20.5185 C.3 1 RIBOSE 0.1131 5 C5 7.6735 34.2622 21.1341 C.3 1 RIBOSE 0.0730 6 O4 6.7496 31.9608 21.4816 O.3 1 RIBOSE -0.3407 7 O3 5.5047 32.3204 18.7473 O.3 1 RIBOSE -0.3864 8 O5 6.8408 35.0108 22.0337 O.3 1 RIBOSE -0.3924 9 O1 5.6552 33.1621 23.2084 O.3 1 RIBOSE -0.3649 10 H10 5.0517 31.3129 22.4970 H 1 RIBOSE 0.0935 11 H11 4.1198 33.7742 21.3534 H 1 RIBOSE 0.0671 12 H12 5.5487 34.2592 19.4864 H 1 RIBOSE 0.0648 13 H13 7.7433 32.5760 19.7894 H 1 RIBOSE 0.0647 14 HCAP 4.6758 32.4306 18.2920 H 1 RIBOSE 0.2100 15 H15 8.5599 33.9492 21.7071 H 1 RIBOSE 0.0584 16 H16 8.0116 34.9314 20.3245 H 1 RIBOSE 0.0584 17 H17 6.0761 35.3896 21.6148 H 1 RIBOSE 0.2095 18 H18 3.9684 31.1386 20.2272 H 1 RIBOSE 0.2101 19 H19 6.2418 32.8213 23.8755 H 1 RIBOSE 0.2126 20 O2 3.6120 31.9684 20.5268 O.3 1 RIBOSE -0.3841 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 3 7 1 6 4 5 1 7 6 4 1 8 5 8 1 9 1 9 1 10 1 10 1 11 2 11 1 12 3 12 1 13 4 13 1 14 7 14 1 15 5 15 1 16 5 16 1 17 8 17 1 18 20 18 1 19 9 19 1 20 2 20 1 @SUBSTRUCTURE 1 RIBOSE 1 PERM 0 **** **** ########## Number : 16 ########## Source num : 23 ########## Name : test_23 ########## Description : thymine ########## Reflect : 0 ########## Energy score : -18.72 ########## intermolecular van der Waals -18.72 ########## intermolecular electrostatic 0.00 ########## RMSD from input orientation (A) : 39.02 @MOLECULE test_23 15 15 1 0 0 SMALL GASTEIGER **** thymine @ATOM 1 N1 6.0712 32.3114 22.8595 N.am 1 THYMINE -0.2753 2 C1 4.7938 32.0365 22.5081 C.2 1 THYMINE 0.3100 3 N2 4.4666 32.0174 21.1967 N.am 1 THYMINE -0.2361 4 C2 5.3805 32.2654 20.2351 C.2 1 THYMINE 0.2484 5 C3 6.7679 32.5585 20.6411 C.2 1 THYMINE 0.0255 6 C4 7.0409 32.5667 21.9519 C.2 1 THYMINE 0.0056 7 O1 3.9493 31.8094 23.3616 O.2 1 THYMINE -0.2521 8 O2 5.0942 32.2565 19.0481 O.2 1 THYMINE -0.2701 9 C5 7.8359 32.8312 19.6078 C.3 1 THYMINE -0.0336 10 H1 6.3098 32.3258 23.8337 H 1 THYMINE 0.1558 11 H2 3.5214 31.8160 20.9290 H 1 THYMINE 0.1594 12 H3 8.0542 32.7811 22.2972 H 1 THYMINE 0.0787 13 H4 8.8334 32.5387 19.9699 H 1 THYMINE 0.0280 14 H5 7.8439 33.9067 19.3770 H 1 THYMINE 0.0280 15 H6 7.6357 32.2718 18.6817 H 1 THYMINE 0.0280 @BOND 1 1 2 am 2 1 6 1 3 2 3 am 4 2 7 2 5 3 4 am 6 4 5 1 7 4 8 2 8 5 6 2 9 5 9 1 10 1 10 1 11 3 11 1 12 6 12 1 13 9 13 1 14 9 14 1 15 9 15 1 @SUBSTRUCTURE 1 THYMINE 1 PERM 0 **** **** ########## Number : 17 ########## Source num : 8 ########## Name : test_08 ########## Description : 7H-purine ########## Reflect : 0 ########## Energy score : -18.64 ########## intermolecular van der Waals -17.00 ########## intermolecular electrostatic -1.64 ########## RMSD from input orientation (A) : 41.00 @MOLECULE test_08 13 14 1 0 0 SMALL GASTEIGER **** 7H-purine @ATOM 1 N1 16.0319 32.0432 15.5844 N.ar 1 PURINE -0.2417 2 C1 15.0571 32.6307 16.3230 C.ar 1 PURINE 0.1184 3 N2 15.2887 33.1157 17.5653 N.ar 1 PURINE -0.2147 4 C2 16.5337 32.9975 18.0611 C.ar 1 PURINE 0.1782 5 C3 17.5429 32.3987 17.3215 C.ar 1 PURINE 0.0951 6 C4 17.2967 31.9034 16.0435 C.ar 1 PURINE 0.0541 7 N3 18.6742 32.4184 18.0633 N.pl3 1 PURINE -0.3013 8 C5 18.3623 32.9986 19.1893 C.2 1 PURINE 0.0880 9 N4 17.1393 33.3389 19.2089 N.2 1 PURINE -0.2190 10 H1 14.0609 32.7144 15.9046 H 1 PURINE 0.1047 11 H2 18.0722 31.4332 15.4500 H 1 PURINE 0.0850 12 H3 19.5975 32.0486 17.7919 H 1 PURINE 0.1531 13 H4 19.0538 33.1735 20.0131 H 1 PURINE 0.1001 @BOND 1 1 2 ar 2 1 6 ar 3 2 3 ar 4 3 4 ar 5 4 5 ar 6 4 9 1 7 5 6 ar 8 5 7 1 9 7 8 1 10 8 9 2 11 2 10 1 12 6 11 1 13 7 12 1 14 8 13 1 @SUBSTRUCTURE 1 PURINE 1 PERM 0 **** **** ########## Number : 18 ########## Source num : 24 ########## Name : test_24 ########## Description : cytosine ########## Reflect : 0 ########## Energy score : -18.13 ########## intermolecular van der Waals -15.95 ########## intermolecular electrostatic -2.18 ########## RMSD from input orientation (A) : 39.80 @MOLECULE test_24 13 13 1 0 0 SMALL GASTEIGER **** cytosine @ATOM 1 N1 7.6269 34.0744 20.6825 N.am 1 CYTOSINE -0.2722 2 C1 7.6996 33.1670 19.6879 C.2 1 CYTOSINE 0.3391 3 N2 6.5064 32.5157 19.2042 N.2 1 CYTOSINE -0.1806 4 C2 5.3579 32.7688 19.6888 C.2 1 CYTOSINE 0.1226 5 C3 5.3043 33.7708 20.7784 C.2 1 CYTOSINE -0.0080 6 C4 6.4202 34.3689 21.2205 C.2 1 CYTOSINE 0.0012 7 O1 8.7587 32.8626 19.1629 O.2 1 CYTOSINE -0.2474 8 N3 4.2733 32.1843 19.2595 N.pl3 1 CYTOSINE -0.3430 9 H1 8.4570 34.5252 21.0187 H 1 CYTOSINE 0.1561 10 H2 4.3454 34.0286 21.2302 H 1 CYTOSINE 0.0664 11 H3 6.3532 35.1035 22.0256 H 1 CYTOSINE 0.0784 12 H4 3.3547 32.4083 19.6708 H 1 CYTOSINE 0.1437 13 H5 4.3281 31.4883 18.5005 H 1 CYTOSINE 0.1437 @BOND 1 1 2 am 2 1 6 1 3 2 3 1 4 2 7 2 5 3 4 2 6 4 5 1 7 4 8 1 8 5 6 2 9 1 9 1 10 5 10 1 11 6 11 1 12 8 12 1 13 8 13 1 @SUBSTRUCTURE 1 CYTOSINE 1 PERM 0 **** **** ########## Number : 19 ########## Source num : 2 ########## Name : test_02 ########## Description : 1,2,3,4-tetrahydroquinoline ########## Reflect : 0 ########## Energy score : -17.23 ########## intermolecular van der Waals -16.55 ########## intermolecular electrostatic -0.69 ########## RMSD from input orientation (A) : 40.02 @MOLECULE test_02 21 22 1 0 0 SMALL GASTEIGER **** 1,2,3,4-tetrahydroquinoline @ATOM 1 N1 5.2671 31.8685 20.5014 N.3 1 TETRAHYDROQUINOLINE -0.2879 2 C1 5.8076 32.5869 19.3307 C.3 1 TETRAHYDROQUINOLINE 0.0009 3 C2 7.2731 32.9777 19.6249 C.3 1 TETRAHYDROQUINOLINE -0.0360 4 C3 7.2993 33.9248 20.8485 C.3 1 TETRAHYDROQUINOLINE -0.0250 5 C4 6.7830 33.7703 23.3239 C.ar 1 TETRAHYDROQUINOLINE -0.0571 6 C5 6.1086 33.2152 24.4148 C.ar 1 TETRAHYDROQUINOLINE -0.0614 7 C6 5.1688 32.2027 24.2083 C.ar 1 TETRAHYDROQUINOLINE -0.0603 8 C7 4.9023 31.7554 22.9116 C.ar 1 TETRAHYDROQUINOLINE -0.0436 9 C8 5.5654 32.3182 21.8149 C.ar 1 TETRAHYDROQUINOLINE 0.0188 10 C9 6.5249 33.3181 22.0249 C.ar 1 TETRAHYDROQUINOLINE -0.0295 11 H1 4.2013 31.7135 20.3835 H 1 TETRAHYDROQUINOLINE 0.1277 12 H2 5.2135 33.4928 19.1227 H 1 TETRAHYDROQUINOLINE 0.0428 13 H3 5.7627 31.9259 18.4497 H 1 TETRAHYDROQUINOLINE 0.0428 14 H4 7.7245 33.4740 18.7495 H 1 TETRAHYDROQUINOLINE 0.0281 15 H5 7.8509 32.0655 19.8478 H 1 TETRAHYDROQUINOLINE 0.0281 16 H6 6.8254 34.8860 20.5936 H 1 TETRAHYDROQUINOLINE 0.0314 17 H7 8.3459 34.1168 21.1361 H 1 TETRAHYDROQUINOLINE 0.0314 18 H8 7.5107 34.5580 23.4911 H 1 TETRAHYDROQUINOLINE 0.0621 19 H9 6.3147 33.5694 25.4201 H 1 TETRAHYDROQUINOLINE 0.0618 20 H10 4.6468 31.7646 25.0535 H 1 TETRAHYDROQUINOLINE 0.0618 21 H11 4.1752 30.9643 22.7586 H 1 TETRAHYDROQUINOLINE 0.0633 @BOND 1 2 1 1 2 1 9 1 3 3 2 1 4 4 3 1 5 10 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 1 11 1 13 2 12 1 14 2 13 1 15 3 14 1 16 3 15 1 17 4 16 1 18 4 17 1 19 5 18 1 20 6 19 1 21 7 20 1 22 8 21 1 @SUBSTRUCTURE 1 TETRAHYDROQUINOLINE 5 PERM 0 **** **** ########## Number : 20 ########## Source num : 1 ########## Name : test_01 ########## Description : 1,2,3,4-tetrahydronaphthalene ########## Reflect : 0 ########## Energy score : -16.85 ########## intermolecular van der Waals -16.90 ########## intermolecular electrostatic 0.05 ########## RMSD from input orientation (A) : 40.76 @MOLECULE test_01 22 23 1 0 0 SMALL GASTEIGER **** 1,2,3,4-tetrahydronaphthalene @ATOM 1 C1 13.7168 32.5736 17.4858 C.3 1 TETRAHYDRONAPHTHALENE -0.0274 2 C2 13.4248 32.8922 18.9727 C.3 1 TETRAHYDRONAPHTHALENE -0.0488 3 C3 14.2279 34.1451 19.3929 C.3 1 TETRAHYDRONAPHTHALENE -0.0488 4 C4 15.7407 33.8181 19.3532 C.3 1 TETRAHYDRONAPHTHALENE -0.0274 5 C5 17.5164 33.1223 17.6995 C.ar 1 TETRAHYDRONAPHTHALENE -0.0583 6 C6 17.9448 32.5169 16.5155 C.ar 1 TETRAHYDRONAPHTHALENE -0.0615 7 C7 17.0109 31.9286 15.6599 C.ar 1 TETRAHYDRONAPHTHALENE -0.0615 8 C8 15.6538 31.9548 15.9908 C.ar 1 TETRAHYDRONAPHTHALENE -0.0583 9 C9 15.2196 32.5633 17.1744 C.ar 1 TETRAHYDRONAPHTHALENE -0.0442 10 C10 16.1579 33.1485 18.0365 C.ar 1 TETRAHYDRONAPHTHALENE -0.0442 11 H1 13.2589 33.3440 16.8448 H 1 TETRAHYDRONAPHTHALENE 0.0313 12 H2 13.2680 31.5996 17.2309 H 1 TETRAHYDRONAPHTHALENE 0.0313 13 H3 13.7151 32.0374 19.6057 H 1 TETRAHYDRONAPHTHALENE 0.0268 14 H4 12.3444 33.0692 19.1067 H 1 TETRAHYDRONAPHTHALENE 0.0268 15 H5 13.9439 34.4566 20.4124 H 1 TETRAHYDRONAPHTHALENE 0.0268 16 H6 14.0039 34.9764 18.7040 H 1 TETRAHYDRONAPHTHALENE 0.0268 17 H7 15.9907 33.1184 20.1666 H 1 TETRAHYDRONAPHTHALENE 0.0313 18 H8 16.3142 34.7467 19.5067 H 1 TETRAHYDRONAPHTHALENE 0.0313 19 H9 18.2494 33.5732 18.3612 H 1 TETRAHYDRONAPHTHALENE 0.0620 20 H10 19.0002 32.5033 16.2614 H 1 TETRAHYDRONAPHTHALENE 0.0618 21 H11 17.3389 31.4531 14.7406 H 1 TETRAHYDRONAPHTHALENE 0.0618 22 H12 14.9339 31.4993 15.3181 H 1 TETRAHYDRONAPHTHALENE 0.0620 @BOND 1 2 1 1 2 1 9 1 3 3 2 1 4 4 3 1 5 10 4 1 6 5 6 ar 7 5 10 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 9 10 ar 12 1 11 1 13 1 12 1 14 2 13 1 15 2 14 1 16 3 15 1 17 3 16 1 18 4 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 7 21 1 23 8 22 1 @SUBSTRUCTURE 1 TETRAHYDRONAPHTHALENE 5 PERM 0 **** **** ########## Number : 21 ########## Source num : 3 ########## Name : test_03 ########## Description : 1,2-benzisothiazole ########## Reflect : 0 ########## Energy score : -16.51 ########## intermolecular van der Waals -16.74 ########## intermolecular electrostatic 0.23 ########## RMSD from input orientation (A) : 39.05 @MOLECULE test_03 14 15 1 0 0 SMALL GASTEIGER **** 1,2-benzisothiazole @ATOM 1 S1 4.3474 32.2106 21.5265 S.3 1 BENZISOTHIAZOLE 0.0116 2 N1 4.2079 32.0956 19.8510 N.2 1 BENZISOTHIAZOLE -0.2176 3 C1 5.2596 32.2847 19.1531 C.2 1 BENZISOTHIAZOLE 0.0444 4 C2 7.8018 32.8540 19.6347 C.ar 1 BENZISOTHIAZOLE -0.0520 5 C3 8.7065 33.0980 20.6754 C.ar 1 BENZISOTHIAZOLE -0.0611 6 C4 8.2854 33.0758 22.0134 C.ar 1 BENZISOTHIAZOLE -0.0606 7 C5 6.9511 32.8081 22.3451 C.ar 1 BENZISOTHIAZOLE -0.0460 8 C6 6.0574 32.5646 21.3013 C.ar 1 BENZISOTHIAZOLE 0.0393 9 C7 6.4781 32.5881 19.9839 C.ar 1 BENZISOTHIAZOLE 0.0088 10 H1 5.2725 32.2315 18.0656 H 1 BENZISOTHIAZOLE 0.0843 11 H2 8.1129 32.8699 18.5956 H 1 BENZISOTHIAZOLE 0.0624 12 H3 9.7461 33.3066 20.4422 H 1 BENZISOTHIAZOLE 0.0618 13 H4 9.0037 33.2691 22.8042 H 1 BENZISOTHIAZOLE 0.0618 14 H5 6.6204 32.7898 23.3783 H 1 BENZISOTHIAZOLE 0.0629 @BOND 1 2 1 1 2 1 8 1 3 3 2 2 4 9 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 3 10 1 12 4 11 1 13 5 12 1 14 6 13 1 15 7 14 1 @SUBSTRUCTURE 1 BENZISOTHIAZOLE 4 PERM 0 **** **** ########## Number : 22 ########## Source num : 18 ########## Name : test_18 ########## Description : indole ########## Reflect : 0 ########## Energy score : -16.50 ########## intermolecular van der Waals -16.01 ########## intermolecular electrostatic -0.50 ########## RMSD from input orientation (A) : 38.94 @MOLECULE test_18 16 17 1 0 0 SMALL GASTEIGER **** indole @ATOM 1 N1 7.7995 32.7282 21.5990 N.pl3 1 INDOLE -0.3201 2 C1 8.5888 32.9496 20.5788 C.2 1 INDOLE -0.0056 3 C2 7.8940 32.8522 19.4329 C.2 1 INDOLE -0.0390 4 C3 5.2901 32.2958 19.1262 C.ar 1 INDOLE -0.0528 5 C4 4.1515 32.0111 19.8915 C.ar 1 INDOLE -0.0611 6 C5 4.2125 31.9572 21.2935 C.ar 1 INDOLE -0.0600 7 C6 5.4136 32.1880 21.9779 C.ar 1 INDOLE -0.0400 8 C7 6.5380 32.4708 21.2029 C.ar 1 INDOLE 0.0382 9 C8 6.4754 32.5225 19.8237 C.ar 1 INDOLE -0.0027 10 H1 8.1052 32.7478 22.5838 H 1 INDOLE 0.1516 11 H2 9.6526 33.1792 20.6421 H 1 INDOLE 0.0781 12 H3 8.2726 32.9838 18.4201 H 1 INDOLE 0.0636 13 H4 5.2579 32.3391 18.0430 H 1 INDOLE 0.0624 14 H5 3.2059 31.8293 19.3902 H 1 INDOLE 0.0618 15 H6 3.3135 31.7327 21.8591 H 1 INDOLE 0.0618 16 H7 5.4703 32.1491 23.0605 H 1 INDOLE 0.0636 @BOND 1 2 1 1 2 1 8 1 3 3 2 2 4 9 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 1 10 1 12 2 11 1 13 3 12 1 14 4 13 1 15 5 14 1 16 6 15 1 17 7 16 1 @SUBSTRUCTURE 1 INDOLE 4 PERM 0 **** **** ########## Number : 23 ########## Source num : 25 ########## Name : test_25 ########## Description : uracil ########## Reflect : 0 ########## Energy score : -16.30 ########## intermolecular van der Waals -14.22 ########## intermolecular electrostatic -2.09 ########## RMSD from input orientation (A) : 39.57 @MOLECULE test_25 12 12 1 0 0 SMALL GASTEIGER **** uracil @ATOM 1 N1 6.7943 34.4447 20.8752 N.am 1 URACIL -0.2755 2 C1 7.9124 33.8315 21.3316 C.2 1 URACIL 0.3099 3 N2 8.1626 32.5552 20.9578 N.am 1 URACIL -0.2364 4 C2 7.3252 31.8813 20.1413 C.2 1 URACIL 0.2454 5 C3 6.1203 32.5751 19.6619 C.2 1 URACIL 0.0145 6 C4 5.9086 33.8349 20.0549 C.2 1 URACIL 0.0027 7 O1 8.6854 34.4222 22.0708 O.2 1 URACIL -0.2521 8 O2 7.5275 30.7297 19.7893 O.2 1 URACIL -0.2703 9 H1 6.6135 35.3906 21.1557 H 1 URACIL 0.1558 10 H2 8.9885 32.0962 21.2930 H 1 URACIL 0.1594 11 H3 5.4194 32.0647 19.0001 H 1 URACIL 0.0682 12 H4 5.0186 34.3648 19.7090 H 1 URACIL 0.0784 @BOND 1 1 2 am 2 1 6 1 3 2 3 am 4 2 7 2 5 3 4 am 6 4 5 1 7 4 8 2 8 5 6 2 9 1 9 1 10 3 10 1 11 5 11 1 12 6 12 1 @SUBSTRUCTURE 1 URACIL 1 PERM 0 **** **** ########## Number : 24 ########## Source num : 5 ########## Name : test_05 ########## Description : 1-benzothiophene ########## Reflect : 0 ########## Energy score : -16.08 ########## intermolecular van der Waals -15.92 ########## intermolecular electrostatic -0.16 ########## RMSD from input orientation (A) : 39.15 @MOLECULE test_05 15 16 1 0 0 SMALL GASTEIGER **** 1-benzothiophene @ATOM 1 S1 4.3614 32.2204 21.6281 S.3 1 BENZOTHIOPHENE -0.0966 2 C1 4.1649 32.0860 19.8428 C.2 1 BENZOTHIOPHENE -0.0232 3 C2 5.2743 32.2862 19.1196 C.2 1 BENZOTHIOPHENE -0.0470 4 C3 7.7802 32.8495 19.6377 C.ar 1 BENZOTHIOPHENE -0.0535 5 C4 8.7075 33.0956 20.6571 C.ar 1 BENZOTHIOPHENE -0.0611 6 C5 8.3126 33.0764 22.0018 C.ar 1 BENZOTHIOPHENE -0.0607 7 C6 6.9830 32.8139 22.3535 C.ar 1 BENZOTHIOPHENE -0.0474 8 C7 6.0643 32.5677 21.3318 C.ar 1 BENZOTHIOPHENE 0.0193 9 C8 6.4594 32.5849 20.0017 C.ar 1 BENZOTHIOPHENE -0.0108 10 H1 3.2007 31.8563 19.3905 H 1 BENZOTHIOPHENE 0.0694 11 H2 5.3228 32.2404 18.0320 H 1 BENZOTHIOPHENE 0.0629 12 H3 8.0750 32.8629 18.5938 H 1 BENZOTHIOPHENE 0.0624 13 H4 9.7422 33.3030 20.4024 H 1 BENZOTHIOPHENE 0.0618 14 H5 9.0452 33.2671 22.7800 H 1 BENZOTHIOPHENE 0.0618 15 H6 6.6724 32.8014 23.3930 H 1 BENZOTHIOPHENE 0.0629 @BOND 1 2 1 1 2 1 8 1 3 3 2 2 4 9 3 1 5 4 5 ar 6 4 9 ar 7 5 6 ar 8 6 7 ar 9 7 8 ar 10 8 9 ar 11 2 10 1 12 3 11 1 13 4 12 1 14 5 13 1 15 6 14 1 16 7 15 1 @SUBSTRUCTURE 1 BENZOTHIOPHENE 4 PERM 0 **** **** ########## Number : 25 ########## Source num : 9 ########## Name : test_09 ########## Description : adamantane ########## Reflect : 0 ########## Energy score : -14.81 ########## intermolecular van der Waals -14.80 ########## intermolecular electrostatic -0.01 ########## RMSD from input orientation (A) : 39.62 @MOLECULE test_09 26 28 1 0 0 SMALL GASTEIGER **** adamantane @ATOM 1 C1 7.2636 32.0572 21.8576 C.3 1 ADAMANTANE -0.0403 2 C2 7.6214 31.2697 20.5691 C.3 1 ADAMANTANE -0.0473 3 C3 7.4268 32.1906 19.3353 C.3 1 ADAMANTANE -0.0403 4 C4 5.9479 32.6556 19.2620 C.3 1 ADAMANTANE -0.0473 5 C5 5.5931 33.4406 20.5529 C.3 1 ADAMANTANE -0.0403 6 C6 6.5184 34.6801 20.6783 C.3 1 ADAMANTANE -0.0473 7 C7 7.9961 34.2114 20.7489 C.3 1 ADAMANTANE -0.0403 8 C8 8.1918 33.2943 21.9854 C.3 1 ADAMANTANE -0.0473 9 C9 5.7844 32.5219 21.7890 C.3 1 ADAMANTANE -0.0473 10 C10 8.3554 33.4280 19.4583 C.3 1 ADAMANTANE -0.0473 11 H1 7.4017 31.4032 22.7368 H 1 ADAMANTANE 0.0301 12 H2 6.9769 30.3798 20.4804 H 1 ADAMANTANE 0.0271 13 H3 8.6663 30.9220 20.6182 H 1 ADAMANTANE 0.0271 14 H4 7.6808 31.6317 18.4173 H 1 ADAMANTANE 0.0301 15 H5 5.2833 31.7825 19.1577 H 1 ADAMANTANE 0.0271 16 H6 5.7982 33.2971 18.3780 H 1 ADAMANTANE 0.0271 17 H7 4.5411 33.7724 20.5023 H 1 ADAMANTANE 0.0301 18 H8 6.2609 35.2522 21.5847 H 1 ADAMANTANE 0.0271 19 H9 6.3757 35.3459 19.8112 H 1 ADAMANTANE 0.0271 20 H10 8.6560 35.0925 20.8384 H 1 ADAMANTANE 0.0301 21 H11 9.2436 32.9707 22.0516 H 1 ADAMANTANE 0.0271 22 H12 7.9544 33.8494 22.9075 H 1 ADAMANTANE 0.0271 23 H13 5.5183 33.0681 22.7089 H 1 ADAMANTANE 0.0271 24 H14 5.1178 31.6470 21.7147 H 1 ADAMANTANE 0.0271 25 H15 8.2344 34.0787 18.5768 H 1 ADAMANTANE 0.0271 26 H16 9.4089 33.1059 19.4944 H 1 ADAMANTANE 0.0271 @BOND 1 1 2 1 2 1 8 1 3 1 9 1 4 2 3 1 5 3 4 1 6 3 10 1 7 4 5 1 8 5 6 1 9 5 9 1 10 6 7 1 11 7 8 1 12 7 10 1 13 1 11 1 14 2 12 1 15 2 13 1 16 3 14 1 17 4 15 1 18 4 16 1 19 5 17 1 20 6 18 1 21 6 19 1 22 7 20 1 23 8 21 1 24 8 22 1 25 9 23 1 26 9 24 1 27 10 25 1 28 10 26 1 @SUBSTRUCTURE 1 ADAMANTANE 1 PERM 0 **** **** ########## Number : 26 ########## Source num : 6 ########## Name : test_06 ########## Description : 2-norbornene ########## Reflect : 0 ########## Energy score : -13.54 ########## intermolecular van der Waals -13.34 ########## intermolecular electrostatic -0.20 ########## RMSD from input orientation (A) : 38.90 @MOLECULE test_06 17 18 1 0 0 SMALL GASTEIGER **** 2-norbornene @ATOM 1 C1 6.8015 31.6610 19.5673 C.3 1 NORBORNENE -0.0223 2 C2 6.5755 31.4878 21.0458 C.2 1 NORBORNENE -0.0846 3 C3 5.8646 32.5320 21.4723 C.2 1 NORBORNENE -0.0846 4 C4 5.6020 33.4217 20.2863 C.3 1 NORBORNENE -0.0223 5 C5 6.9642 34.0636 19.9111 C.3 1 NORBORNENE -0.0462 6 C6 7.7966 32.8416 19.4127 C.3 1 NORBORNENE -0.0462 7 C7 5.4576 32.3297 19.2041 C.3 1 NORBORNENE -0.0405 8 H1 7.0401 30.7384 19.0145 H 1 NORBORNENE 0.0343 9 H2 6.9387 30.6631 21.6581 H 1 NORBORNENE 0.0572 10 H3 5.5414 32.7155 22.4964 H 1 NORBORNENE 0.0572 11 H4 4.7455 34.1068 20.3902 H 1 NORBORNENE 0.0343 12 H5 7.4217 34.5689 20.7774 H 1 NORBORNENE 0.0271 13 H6 6.8203 34.8018 19.1046 H 1 NORBORNENE 0.0271 14 H7 8.0778 32.9579 18.3528 H 1 NORBORNENE 0.0271 15 H8 8.7108 32.6755 20.0062 H 1 NORBORNENE 0.0271 16 H9 4.5851 31.6716 19.3601 H 1 NORBORNENE 0.0277 17 H10 5.4306 32.7307 18.1771 H 1 NORBORNENE 0.0277 @BOND 1 1 2 1 2 1 6 1 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 1 7 4 7 1 8 5 6 1 9 1 8 1 10 2 9 1 11 3 10 1 12 4 11 1 13 5 12 1 14 5 13 1 15 6 14 1 16 6 15 1 17 7 16 1 18 7 17 1 @SUBSTRUCTURE 1 NORBORNENE 1 PERM 0 **** **** ########## Number : 27 ########## Source num : 13 ########## Name : test_13 ########## Description : choline ########## Reflect : 0 ########## Energy score : -13.52 ########## intermolecular van der Waals -12.12 ########## intermolecular electrostatic -1.40 ########## RMSD from input orientation (A) : 41.14 @MOLECULE test_13 21 20 1 0 0 SMALL GASTEIGER **** choline @ATOM 1 N1 8.2130 35.6048 20.6180 N.4 1 CHOLINE 0.2385 2 C1 7.2239 34.6619 19.9970 C.3 1 CHOLINE -0.0071 3 C2 7.2362 33.1790 20.4628 C.3 1 CHOLINE 0.0841 4 O1 6.2193 32.4671 19.7335 O.3 1 CHOLINE -0.3898 5 C3 7.9892 36.9647 20.0317 C.3 1 CHOLINE -0.0417 6 C4 9.6189 35.1914 20.3239 C.3 1 CHOLINE -0.0417 7 H7 6.1978 35.0255 20.1763 H 1 CHOLINE 0.0837 8 H8 7.3667 34.6390 18.9033 H 1 CHOLINE 0.0837 9 H9 8.2106 32.7079 20.2578 H 1 CHOLINE 0.0610 10 H10 7.0151 33.1016 21.5393 H 1 CHOLINE 0.0610 11 H11 8.6891 37.7112 20.4401 H 1 CHOLINE 0.0778 12 C5 8.0258 35.6927 22.0980 C.3 1 CHOLINE -0.0417 13 H13 6.9705 37.3305 20.2380 H 1 CHOLINE 0.0778 14 H14 8.1243 36.9594 18.9380 H 1 CHOLINE 0.0778 15 H15 9.7807 35.0650 19.2416 H 1 CHOLINE 0.0778 16 H16 9.8853 34.2441 20.8150 H 1 CHOLINE 0.0778 17 H17 10.3407 35.9435 20.6807 H 1 CHOLINE 0.0778 18 H18 8.6622 36.4776 22.5373 H 1 CHOLINE 0.0778 19 H19 8.2908 34.7539 22.6065 H 1 CHOLINE 0.0778 20 H20 6.9814 35.9308 22.3552 H 1 CHOLINE 0.0778 21 H21 6.1678 31.5456 19.9687 H 1 CHOLINE 0.2096 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 5 11 1 11 1 12 1 12 5 13 1 13 5 14 1 14 6 15 1 15 6 16 1 16 6 17 1 17 12 18 1 18 12 19 1 19 12 20 1 20 4 21 1 @SUBSTRUCTURE 1 CHOLINE 1 PERM 0 **** **** ########## Number : 28 ########## Source num : 29 ########## Name : test_29 ########## Description : piperidine ########## Reflect : 0 ########## Energy score : -12.49 ########## intermolecular van der Waals -8.24 ########## intermolecular electrostatic -4.26 ########## RMSD from input orientation (A) : 41.89 @MOLECULE test_29 18 18 1 0 0 SMALL GASTEIGER **** piperidine @ATOM 1 N1 7.8018 36.4902 20.2800 N.4 1 PIPERIDINE 0.2270 2 C2 7.3221 35.1852 19.7751 C.3 1 PIPERIDINE -0.0337 3 C3 7.2073 34.1807 20.9488 C.3 1 PIPERIDINE -0.0124 4 C4 8.5722 34.0509 21.6709 C.3 1 PIPERIDINE -0.0434 5 C5 9.0425 35.4468 22.1526 C.3 1 PIPERIDINE -0.0124 6 C6 9.1174 36.4239 20.9530 C.3 1 PIPERIDINE -0.0337 7 H7 7.8221 37.1690 19.5351 H 1 PIPERIDINE 0.2013 8 H8 8.0130 34.7934 19.0097 H 1 PIPERIDINE 0.0814 9 H9 6.3298 35.3145 19.3113 H 1 PIPERIDINE 0.0814 10 H10 6.8839 33.1955 20.5729 H 1 PIPERIDINE 0.0317 11 H11 6.4490 34.5450 21.6614 H 1 PIPERIDINE 0.0317 12 H12 9.3186 33.6272 20.9789 H 1 PIPERIDINE 0.0269 13 H13 8.4772 33.3692 22.5327 H 1 PIPERIDINE 0.0269 14 H14 10.0302 35.3659 22.6367 H 1 PIPERIDINE 0.0317 15 H15 8.3256 35.8394 22.8925 H 1 PIPERIDINE 0.0317 16 H16 9.3914 37.4271 21.3203 H 1 PIPERIDINE 0.0814 17 H17 9.8939 36.0914 20.2437 H 1 PIPERIDINE 0.0814 18 H18 7.1339 36.8059 20.9657 H 1 PIPERIDINE 0.2013 @BOND 1 1 2 1 2 1 6 1 3 2 3 1 4 3 4 1 5 4 5 1 6 5 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 4 13 1 14 5 14 1 15 5 15 1 16 6 16 1 17 6 17 1 18 1 18 1 @SUBSTRUCTURE 1 PIPERIDINE 1 PERM 0 **** **** ########## Number : 29 ########## Source num : 30 ########## Name : test_30 ########## Description : piperazine ########## Reflect : 0 ########## Energy score : -10.77 ########## intermolecular van der Waals -8.11 ########## intermolecular electrostatic -2.66 ########## RMSD from input orientation (A) : 41.88 @MOLECULE test_30 18 18 1 0 0 SMALL GASTEIGER **** piperazine @ATOM 1 N1 7.7991 36.4948 20.2745 N.4 1 PIPERAZINE 0.2345 2 C2 9.1119 36.4169 20.9496 C.3 1 PIPERAZINE 0.0076 3 C3 9.0185 35.4292 22.1374 C.3 1 PIPERAZINE 0.0076 4 N4 8.5461 34.1172 21.6465 N.4 1 PIPERAZINE 0.2345 5 C5 7.2341 34.1936 20.9695 C.3 1 PIPERAZINE 0.0076 6 C6 7.3258 35.1833 19.7831 C.3 1 PIPERAZINE 0.0076 7 H7 7.8296 37.1636 19.5208 H 1 PIPERAZINE 0.2018 8 H8 9.3988 37.4146 21.3215 H 1 PIPERAZINE 0.0867 9 H9 9.8852 36.0718 20.2428 H 1 PIPERAZINE 0.0867 10 H10 8.3216 35.8274 22.8942 H 1 PIPERAZINE 0.0867 11 H11 10.0121 35.3165 22.6022 H 1 PIPERAZINE 0.0867 12 H12 8.5150 33.4491 22.4006 H 1 PIPERAZINE 0.2018 13 H13 6.4592 34.5357 21.6761 H 1 PIPERAZINE 0.0867 14 H14 6.9502 33.1957 20.5957 H 1 PIPERAZINE 0.0867 15 H15 6.3315 35.2967 19.3199 H 1 PIPERAZINE 0.0867 16 H16 8.0213 34.7863 19.0246 H 1 PIPERAZINE 0.0867 17 H17 7.1296 36.8226 20.9530 H 1 PIPERAZINE 0.2018 18 H18 9.2166 33.7892 20.9691 H 1 PIPERAZINE 0.2018 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 1 6 1 6 1 7 1 7 1 8 2 8 1 9 2 9 1 10 3 10 1 11 3 11 1 12 4 12 1 13 5 13 1 14 5 14 1 15 6 15 1 16 6 16 1 17 1 17 1 18 4 18 1 @SUBSTRUCTURE 1 PIPERAZINE 1 PERM 0 **** **** ########## Number : 30 ########## Source num : 14 ########## Name : test_14 ########## Description : ethanolamine ########## Energy score : 0.00 ########## intermolecular van der Waals 0.00 ########## intermolecular electrostatic 0.00 ########## RMSD from input orientation (A) : 0.00 @MOLECULE test_14 12 11 1 0 0 SMALL GASTEIGER **** ethanolamine @ATOM 1 N1 1.5397 -0.1879 0.0000 N.4 1 ETHANOLAMINE 0.2201 2 C1 0.2855 0.5997 0.0000 C.3 1 ETHANOLAMINE -0.0117 3 C2 -0.9662 -0.3142 0.0000 C.3 1 ETHANOLAMINE 0.0839 4 O1 -2.1460 0.5085 0.0000 O.3 1 ETHANOLAMINE -0.3898 5 H5 2.4085 0.4572 0.0009 H 1 ETHANOLAMINE 0.1995 6 H6 1.6154 -0.8212 -0.8735 H 1 ETHANOLAMINE 0.1995 7 H7 0.2521 1.2476 0.8926 H 1 ETHANOLAMINE 0.0836 8 H8 0.2522 1.2476 -0.8926 H 1 ETHANOLAMINE 0.0836 9 H9 -0.9531 -0.9561 -0.8970 H 1 ETHANOLAMINE 0.0610 10 H10 -0.9532 -0.9560 0.8970 H 1 ETHANOLAMINE 0.0610 11 H11 1.6146 -0.8226 0.8726 H 1 ETHANOLAMINE 0.1995 12 **** -2.9495 -0.0026 0.0000 H 1 ETHANOLAMINE 0.2096 @BOND 1 2 1 1 2 2 3 1 3 3 4 1 4 1 5 1 5 1 6 1 6 2 7 1 7 2 8 1 8 3 9 1 9 3 10 1 10 1 11 1 11 4 12 1 @SUBSTRUCTURE 1 ETHANOLAMINE 1 PERM 0 **** ****