46902334 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 45 46 47 48 49 50 51 52 53 54 55 56 17 17 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 31 29 30 14 17 51 8 13 14 9 20 21 12 19 43 10 12 32 10 11 33 34 35 14 17 36 15 16 37 38 16 18 39 40 41 42 19 22 23 24 44 45 46 47 48 25 49 26 50 27 28 26 52 53 30 54 29 55 31 31 56 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 8 5 10 12 32 1 1 9 6 10 11 33 1 1 11 9 14 17 36 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 45 46 47 48 49 50 51 52 53 54 55 56 7.3878 6.372 -0.6286 1.3185 -1.7802 1.9482 -3.2805 -1.733 0.741 -0.4984 0.6644 -3.0049 -3.0909 -0.6299 -4.1174 -4.1494 0.804 -5.0975 -4.5466 3.1384 2.0294 -6.4031 -5.2407 4.4021 -7.1072 -6.533 4.7605 5.2144 6.3852 5.9315 6.7438 -1.7049 0.7519 -0.4965 -0.5756 1.4396 -3.0045 -3.3867 -3.9343 -5.1395 -0.1597 1.4984 -2.6518 3.1909 3.1544 2.0025 2.9296 1.2373 -6.8643 -4.7955 1.3955 -8.1139 -7.0981 4.1258 4.9349 7.6569 2.1068 0.844 -3.8805 -3.2257 -1.8617 0.1935 1.5708 -0.4112 -0.5156 0.2925 -1.9212 0.2321 -2.5351 -2.6475 -0.4134 -1.891 -1.9608 0.5731 1.8087 -0.6029 1.4981 0.541 3.0146 0.0989 1.74 2.9567 0.1413 0.7068 1.357 0.7914 1.3992 -0.3666 -0.6322 1.2978 0.4109 -2.5506 -3.5995 -2.4619 -2.1385 -2.291 -1.8214 -1.2078 2.2852 -0.8566 -1.5552 1.4206 2.0551 2.1781 -0.4001 3.9628 -3.2378 1.72 3.8762 -0.3331 0.6741 1.9064 1.9862 -3.1621 0.5926 -1.719 0.6387 0.362 0.5621 0.9722 0.7825 0.414 0.1728 0.5109 0.764 0.5302 0.0114 -0.1451 -1.3549 -0.283 0.0714 0.6591 1.0178 -0.8132 -0.0798 0.2381 -0.9707 -0.6089 -1.1092 1.1954 0.8054 -1.4992 -0.5419 2.0697 1.8774 0.8432 -0.6752 0.6314 0.5222 1.8182 -1.1917 0.0981 -1.8569 -1.7362 0.9028 1.7271 0.1185 2.1111 0.7402 0.6933 -1.099 0.2025 -2.6882 -1.3796 -0.7392 -1.8543 2.2461 -0.8462 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAC3E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 80.2391 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.027 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17760084413043973603 105312 117 18411135861664138374 10554248 39 18115572756298586263 10675989 125 17833268623820254577 10835480 77 18201998867869097992 10906281 52 18189065226322749513 11475781 23 18343864420736483536 12107183 9 18115576038265550082 14251764 30 9295289443313351148 14747281 78 17414737384093194485 14840074 17 17385729092765003421 14931854 50 18130501930156042721 15131766 46 15938115503125110260 15183329 4 18335423473869732876 15198563 99 18125710439224613871 15238133 3 18114462353582910416 1577012 14 17458067097128639068 15840311 113 17313104107640144095 17349148 13 12607415411848085338 17980427 23 17168151160655670959 18393751 57 17313388881937468249 18608769 82 18410295848498810843 19053607 189 18408046217216283836 20554085 129 18059272311085808842 21279426 13 18271252638199012334 21521239 73 16845574193099001774 21585481 104 16128385813596192897 21859007 373 18341602755235590568 22122407 14 17386584573141629324 23081809 10 17458345290676359168 23522609 53 17023479654577657796 23559900 14 18201429324745141057 23569914 152 16981824385496571620 249057 25 16951132905439385231 27425 322 17458352943954945250 2748736 6 18260545610725488973 2838139 119 18410003364418185320 3103668 31 17842262942569023543 3411729 13 18187641345447523858 3918712 181 18339348682994296377 4015057 19 16271933770057875794 4058900 60 18261119513046053283 4098825 35 15769507426282675657 4173938 306 17131818894970905826 4258327 124 17677064520192761109 44249763 50 17916852642980482080 44802255 64 17916309518944675126 44880568 143 17846502525628640680 5718773 13 9727050063793782161 59755656 215 18272931587900975237 6327066 14 18261668191218554613 6328613 192 18114185263056074812 9981440 41 18333454244418354651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 615.02 20.34 3.48 1.69 9.34 1.85 1.08 -19.98 4.38 -4.08 0 4.13 -0.35 1.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1331.527 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 339 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 7 13 12 3 14 9 6 16 2 11 10 8 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.18 11 0.06 12 -0.33 13 0.3 14 0.57 15 -0.18 16 0.18 17 0.28 19 -0.15 2 -0.18 20 0.41 21 0.27 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.18 31 -0.15 4 -0.68 43 0.27 49 0.15 5 -0.66 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.81 7 0.03 8 0.48 9 0.27 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 11 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 1 7 donor 5 7 12 15 18 19 rings 6 18 19 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 5 8 12 13 15 16 rings 6 5 8 9 10 11 14 rings 31 3 3 0 0 0 0 0 1 2