66461067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 16 16 17 17 18 18 19 20 20 20 21 21 21 8 11 5 29 15 20 8 12 6 7 22 8 23 24 9 10 13 25 14 26 12 16 17 15 27 15 28 18 30 19 31 19 32 33 21 34 35 36 37 38 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 2 6 7 22 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 2.8208 -1.0791 -4.0442 1.5527 -0.3606 0.7713 -1.3446 1.6324 -2.0293 -1.5672 3.2945 2.4998 -2.9368 -2.4746 -3.1594 4.2971 2.7183 4.4928 3.7148 -4.2098 -4.5887 0.0789 1.3845 0.3494 -1.882 -1.0404 -3.4706 -2.6434 -0.4388 4.9083 2.1162 5.2636 3.8812 -3.2827 -5.0034 -4.7345 -3.8105 -5.5115 1.5384 3.9776 -1.4865 0.1996 2.7976 2.5289 1.6537 1.3722 1.2186 1.0335 -0.1002 -0.6559 0.1637 -0.0216 -0.4564 -0.8405 -2.0004 -2.1689 -2.7433 -2.3056 -3.7047 2.9943 3.4364 2.3964 1.6993 1.3605 -0.1243 -0.5014 4.7081 -0.3986 -2.4591 -2.7596 -3.7779 -2.3828 -1.8856 -4.3589 -4.133 -3.6878 -0.6649 0.224 -0.526 1.1384 -0.1407 0.8827 -0.244 0.554 0.8906 -1.4736 -0.4126 0.5946 0.7959 -1.5684 -0.4336 -1.0593 0.9657 -0.6731 0.326 0.6307 0.1939 -1.1263 0.9717 1.8874 1.8537 -2.366 1.6966 -2.5286 0.2675 -1.8403 1.7449 -1.1611 0.6132 1.2125 1.2584 1.058 -0.4465 -0.3955 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F61D8B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.297 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.593 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18124877854843368366 107951 10 17550391730638809869 10928967 22 18343866623364331654 114674 6 18046057435202705307 11640471 11 10809344442541229852 12107183 9 18270418152455817003 12553582 1 18339357461705897760 12596599 1 18058467438071609603 12633257 1 18129113246737559627 12714826 92 17987233322735527384 12969540 37 18048596216246409343 12990986 174 18338509734299817322 13103583 49 18058752259365907867 13533116 47 17980767353236559843 13911987 19 17683826654053600636 13965767 371 11383848038361227002 14251731 5 18410858775975146887 14251764 30 18058470784194440886 14863182 85 17905325482976000620 14866123 147 18124877863844675289 15422964 175 18267291196430186097 15537594 2 18337974323338717386 15664445 248 17242163767945828709 17859628 70 17978513366761846051 20291156 8 18412544280155919228 20567600 299 13008213161059803134 20775530 9 18335980956213806875 21133410 38 16973385024001254275 21315759 227 18335128774783546758 21634736 98 18336548227304449092 21713013 43 18113332007509132463 21731516 1 18272080574464799756 22849339 104 18051424967332387069 22950370 63 18411430526463997443 23379529 103 18342467997682451470 23598288 3 18200597973495283660 23728640 28 17764584322323213225 23845131 108 16109506512290386569 3117164 225 18340783632437256387 3421961 26 18269273641669735577 3737641 26 18338526346853003082 46194498 28 17315070211046220837 474 4 9078852770061592045 5309563 4 18340488966814626127 5486654 36 18201164269137778211 6433294 58 17976820114355018531 7970288 3 18412827979710256031 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 419.3 9.24 4.23 1.23 1 0.16 -0.21 10.72 -1.11 1.96 0.67 0.08 -0.09 0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 890.026 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 236.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 43 20 16 25 42 55 28 46 9 4 5 39 38 52 35 10 44 51 3 7 14 36 13 48 56 15 31 47 19 40 11 57 50 6 59 45 22 58 27 37 60 49 26 21 18 33 17 29 2 24 61 12 53 34 8 30 23 41 32 54 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.08 10 -0.15 11 0.04 12 0.23 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.4 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 0.42 6 0.18 7 -0.14 8 0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 1 4 8 11 12 rings 6 11 12 16 17 18 19 rings 6 7 9 10 13 14 15 rings 21 1 0 1 0 0 0 0 1 2