60191169 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 57 58 8 8 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 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 12 12 13 13 14 15 15 16 16 17 17 19 19 20 20 21 22 22 23 23 24 24 25 25 26 26 27 28 28 29 29 29 30 31 31 31 13 43 14 18 27 31 8 10 14 11 15 18 18 23 46 9 11 32 10 12 33 13 34 35 36 16 17 37 38 15 39 40 19 41 20 42 21 44 21 45 22 26 47 24 25 27 48 28 49 29 50 30 30 51 52 53 54 55 56 57 58 1 1 2 2 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 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 8 5 11 9 32 2 1 9 8 10 12 33 1 1 10 5 13 9 34 2 1 22 21 47 26 50 29 2 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 57 58 2.2496 -0.3093 -1.9976 -8.1264 0.8944 -1.259 -3.4742 1.0825 2.4918 2.2998 0.0404 3.7086 2.8862 -0.2489 -1.4954 4.9978 3.5186 -2.2372 6.0971 4.6179 5.9072 7.0542 -4.6449 -5.8235 -4.6185 7.0725 -6.9757 -5.7708 8.2791 -6.9494 -9.2668 1.0336 2.4795 2.5195 0.1121 0.1299 3.9586 2.7373 -2.0857 -2.0598 5.1548 2.5302 2.6547 7.0945 4.4212 -3.6059 7.9731 -5.8518 -3.7477 6.1899 -5.7498 8.0694 9.1468 8.5416 -7.8067 -10.0912 -9.1025 -9.5782 3.5711 4.1572 -1.4093 -0.2287 2.215 0.7581 0.1458 0.8305 1.2705 2.5468 0.4739 0.359 2.5539 2.9558 2.1405 0.8195 -0.9242 -0.2673 -0.0033 -1.7469 -1.2865 -2.1435 -0.6361 -0.0404 -2.0009 -3.2173 -0.8095 -2.7699 -4.0653 -2.1744 -1.0743 0.1931 1.5325 3.4676 1.0884 -0.5751 2.7705 1.6032 2.1207 2.6552 1.8176 -1.3238 3.5595 0.3735 -2.7462 1.1257 -1.8727 1.023 -2.5446 -3.5134 -3.8336 -5.1008 -3.7227 -4.0465 -2.8305 -0.4478 -1.8474 -1.4956 2.1343 0.2109 -1.183 0.9289 -0.0287 -0.8217 -0.2828 -0.4132 -0.8638 -0.02 -1.4483 -0.5917 1.3699 -0.0397 -0.3569 -0.8594 -0.0788 -0.7842 -0.6141 0.1664 -0.1013 0.1557 -0.1198 0.3295 -0.4069 0.9775 0.4916 -0.2447 1.2187 0.2046 1.0713 0.4786 -1.9369 -0.5739 -2.3536 -1.7437 1.3399 1.8931 0.5642 -1.1414 -1.2592 0.1208 3.0181 -0.8276 0.5435 -0.0597 -0.3604 0.5555 -0.7421 1.5363 -0.4645 0.9336 0.6463 2.2808 0.3089 1.4274 1.8296 0.1094 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039671C100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.9406 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.127 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10100884 174 18260264102318306378 10299344 5 18334863835140619511 11297750 10 18410845543498192036 11456790 92 17917165974547338259 117089 54 18197507216730527318 12107183 9 18272376403854924183 12166972 35 17822013099454009846 12592606 108 18411138078600674439 13150687 139 8286202777409062048 13248334 5 18120095245467093772 13533116 47 18270401714629771257 13540713 4 18265872757510983628 13540713 5 16915081065873509820 13673619 4 18259704488682944300 13782708 43 17967805067893788966 14347424 109 18131350860000264857 14725015 67 18408881815318903962 15198563 99 16081358636620015191 15347591 1 18335136441770006500 15419008 145 18270408192432490881 15475509 35 18409724071954715666 15475509 84 17704080602823922425 15803439 3 14057011486178976072 15840311 113 11887956549518071522 16120349 189 10087629425754093922 16758388 162 18272371997313352993 17134984 74 16805321085623821154 19246450 95 18058454214658472523 19301679 30 18199757946869833342 1979834 28 17274831237812480750 19841028 212 18259985964155975258 20028762 73 18336825283109076170 2026 5 17749664070474346898 21130935 74 18267586999976881099 21267235 1 18410859833222670566 21344244 181 17458348541835084970 21344244 78 16773801406943306776 23522609 53 18120127002281057805 23559900 14 18262516021709677205 23569943 247 18335420149813258739 25269216 80 15430038730361214791 3411729 13 17559112310000271536 34797466 226 16226330438067695205 406291 66 18115021901791033794 4073 2 18048037668808267011 4112364 45 14189283915631092722 437795 160 15913039955264672807 439807 62 18259988166946391294 465052 167 18343024414958103388 5104073 3 17988368160690930985 54039377 194 18335140844106099542 5470011 282 17385449825818363638 5718773 13 18334853879944653122 57527293 21 17203026570757397404 57527295 17 15792847790740558092 6058803 2 17412736577735872069 6327066 14 9511167565365036194 636775 8 18339086978717017262 9896288 288 17984139254254820042 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 24.57 4.45 1.17 21.6 0.93 -0.28 -31.05 -7.97 -6.4 -1.88 -0.51 0.36 -1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1283.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 330.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 42 51 26 12 34 29 35 19 16 27 48 22 41 56 59 47 5 6 25 24 50 14 46 55 31 37 43 53 21 30 8 38 52 28 13 9 45 32 57 49 40 23 11 17 4 36 44 20 7 39 18 33 58 3 54 15 2 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.68 10 0.22 11 0.3 12 -0.11 13 0.28 14 0.57 15 0.36 16 -0.15 17 -0.15 18 0.69 19 -0.15 2 -0.57 20 -0.15 21 0.03 22 -0.18 23 0.12 24 -0.15 25 -0.15 26 -0.29 27 0.08 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 0.28 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.51 50 0.15 51 0.15 55 0.15 6 -0.66 7 -0.55 8 0.22 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 4 5 8 9 10 rings 6 12 16 17 19 20 21 rings 6 23 24 25 27 28 30 rings 6 5 6 8 11 14 15 rings 31 3 3 0 1 1 0 0 1 4