4232800 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 39 40 41 42 43 44 9 9 9 8 7 6 6 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 1 1 2 3 4 5 5 5 6 6 6 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 13 14 14 15 16 16 17 17 17 18 18 19 19 21 21 22 22 23 24 24 20 20 20 15 9 12 16 7 8 25 26 9 11 10 27 28 14 13 29 30 12 31 15 17 32 33 18 19 20 24 34 35 36 37 21 38 22 39 23 40 23 41 42 43 44 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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 39 40 41 42 43 44 -2.8891 -4.7475 -4.4275 -3.9495 -1.1431 1.7903 0.4484 2.4704 0.2118 3.8699 -0.775 -1.7546 4.516 1.1483 -3.166 -1.8049 5.9207 1.4887 1.7012 -3.807 2.3909 2.6032 2.9481 -3.0435 1.6724 2.4503 1.8401 2.5418 3.8049 4.4985 -0.9364 3.9034 4.5629 -1.1999 6.5677 6.3631 5.9073 1.0629 1.442 2.6595 3.0371 3.6506 -3.3944 -3.7293 -1.5231 -0.4586 -2.4651 -0.4221 0.7301 -1.2012 -0.6278 -1.943 0.617 -2.4557 -1.3002 -0.432 -3.1651 1.6757 -0.6755 1.8456 -3.6431 2.615 1.7441 -1.2807 3.6328 2.762 3.7063 2.2643 -1.8912 -0.4012 -2.7865 -1.2764 -3.144 -1.6128 -2.3028 -4.0236 -2.4851 2.5202 -2.8023 -4.1483 -4.3492 2.5704 1.0155 4.368 2.8192 4.4988 3.1977 1.7773 1.6525 1.2136 0.4374 -1.5093 -0.21 -1.2361 -0.887 -0.0794 -0.3826 -0.4323 -1.0314 -0.6026 0.7584 -0.0614 -0.5637 0.285 0.4266 -1.0299 1.2136 0.6824 -0.7203 1.5233 0.5563 -0.0028 -2.082 -1.5945 0.2304 0.7892 -1.2835 -0.7442 -1.4035 1.0572 1.617 0.8858 0.1567 1.2908 -0.4099 -2.0292 1.9778 -1.4731 2.5173 0.7974 0.4291 -0.6765 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040966000000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 55.9682 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17916605193194269977 10074138 170 17618492195603384856 10382601 240 18056220178275609473 1100329 8 18195251009688935041 11578080 2 17894901902370051812 11680986 33 18340195315426211733 11963148 33 17835795670813950783 12035758 1 17981050712970703569 12293681 160 17185847529780094172 12592029 89 18268152140062774056 12633257 1 17985013460635999603 12788726 201 17542496142304002194 12839892 36 17687740957901711922 13140716 1 18342462590471470095 13540713 5 17916578881881625871 13583140 156 16809794057480817837 13911987 19 17760921140964962973 14028597 1 17631748195735498576 14223421 5 18410293657290075005 14790565 3 17764884876194083657 14955137 171 17845392006510458990 15042514 8 17978516325836284862 15309172 13 17909548702932777405 15927050 60 17981891058235649406 16945 1 18054508273252804149 17980427 23 17631158698051364221 1813 80 18130234748566619574 19784866 170 18123199158444255513 20028762 73 16830947703079162463 20101258 96 18337957762166292090 20510252 161 17333363503220242100 20600515 1 17979929206957608860 20681677 274 18409454712796312987 21796203 349 18122378789542118042 22956985 138 18262798592240996194 23366157 5 18335706074138067708 23419403 2 18190435234890328836 23557571 272 17696759853080134310 23558518 356 18410297999744747417 23559900 14 18260826007992202503 25147074 1 17773869981888459223 2748010 2 18413672409430766541 283562 15 17046817002866646630 350125 39 18270977815799751453 43471831 8 18052810644357593676 4409770 3 17540528024922150644 458136 41 18122631810069575420 5486654 36 18263092019631156843 58807428 26 17910103947988968544 81228 2 17336204671046434396 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 461.24 9.17 5.08 1.3 2.07 2.95 0.15 -10.85 2.52 6.91 0.82 -0.24 0.07 0.34 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 974.024 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 262.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 3 34 40 32 20 43 21 48 24 30 29 38 50 51 35 26 49 27 44 31 36 25 46 33 52 41 18 28 42 39 45 7 37 1 23 47 8 22 2 9 15 6 11 5 16 12 14 10 4 19 17 13 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.34 11 -0.15 12 -0.24 14 0.05 15 0.59 16 -0.18 18 -0.15 19 -0.15 2 -0.34 20 1.08 21 -0.15 22 -0.15 23 -0.15 24 -0.3 3 -0.34 31 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.33 6 0.18 7 -0.18 9 -0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 17 hydrophobe 1 4 acceptor 1 5 cation 4 6 8 10 13 hydrophobe 5 5 7 9 11 12 rings 6 14 18 19 21 22 23 rings 24 0 0 0 0 0 0 0 1 1