51573356 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 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 18 20 11 14 12 27 13 28 15 29 11 16 17 17 18 16 20 17 30 31 19 20 19 33 34 12 21 13 22 14 23 15 24 25 26 18 19 32 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 11 1 5 12 21 1 1 12 2 13 11 22 2 1 13 3 12 14 23 1 1 14 1 15 13 24 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 1.6695 1.0437 3.9562 3.4374 -0.3904 -2.4818 -0.8271 -0.6556 -3.2234 -4.8677 1.1186 1.7526 3.1181 2.7809 3.9041 -1.199 -1.2067 -2.4915 -3.5256 -1.9122 1.4381 1.7693 3.6088 2.4028 4.7683 4.2116 1.5189 4.0857 4.1752 -1.2399 0.3419 -1.707 -5.0961 -5.6012 0.445 -0.4856 -1.3671 2.5231 -0.8305 -1.5732 1.4835 -3.0924 1.9362 0.2564 -0.8189 -1.1331 -0.4921 0.777 1.351 0.2365 -1.8937 -0.2448 0.6582 2.2645 -1.5377 -2.2097 -0.2547 1.549 1.6083 0.6484 -0.6719 -2.1699 2.8706 -3.8935 -3.2747 3.2954 -0.6967 0.9312 0.7154 -2.1181 -0.1781 1.3518 0.3067 0.5153 -0.2888 0.8939 -0.3868 0.061 0.292 -1.0662 -0.922 -0.1402 0.7036 0.0369 0.588 0.1717 -0.0538 -0.4822 1.0541 -1.2619 -1.871 -0.8225 0.0838 1.4847 -2.9458 -0.7114 1.8813 1.112 0.8947 -0.7506 0.3095 -0.1078 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0312F26C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.1668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.262 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18261950726983953533 10608611 8 18412825802456423912 10646746 165 18407760322433180588 10871710 139 16973919399515369932 11132069 177 18335420200998736057 11640471 11 16806756016447378692 12173636 292 18334853909629083711 12236239 1 16805328794541087854 12403259 226 18192993716637938878 12403259 415 18261955146183391853 12500047 106 18334861619254025142 12553582 1 17469343868044522018 12633257 1 18335404795293872376 12788726 201 16664891636180261698 13965767 371 17317316216427589389 14178342 30 17968374675547990882 14787075 74 18271516602762719257 15219456 202 18343586269594649834 15295992 7 18339091397055975731 15375358 24 18341330080087167177 16945 1 18190185761387905046 18186145 218 18269844133332507977 19786989 88 17561367278997823436 200 152 17060338478947278151 20510252 161 18411421721913033297 20645477 56 18336265725181916224 20645477 70 17632583725603594246 20905425 154 17398972942138899213 21524375 3 18262240993426260067 23402539 116 18409725149527549807 23526113 38 18056777433129244462 23557571 272 18194417790307139022 23559900 14 18408891741673731166 2748010 2 18337405927567419555 350125 39 17899980430756756979 351380 180 18341327803854629702 495365 180 17774994700610229496 5104073 3 18411140238193349299 633830 44 18271518681374020357 69090 78 18343300358011966967 7097593 13 17969195946525253568 7364860 26 17831860153430045979 77492 1 16805328820247692014 81228 2 18116441521019088819 9709674 26 18341051908167231918 9925002 15 16473177640633975870 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 358.23 7.24 2.54 1.09 0.14 0.18 -0.31 -2.72 0.48 0.15 0.67 -0.78 0.04 1.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 779.966 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 190.8 Conformer RMSD 7 2011.04.04 0.6 Diverse Conformer ID List 6 2011.04.04 1 9 11 12 8 7 10 4 5 2 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.56 10 -0.9 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.11 17 0.27 18 0.23 19 0.41 2 -0.68 20 0.47 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 31 0.4 32 0.15 33 0.4 34 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.57 8 -0.88 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 donor 3 7 9 20 cation 4 5 6 8 17 cation 5 1 11 12 13 14 rings 5 5 6 16 17 18 rings 6 7 9 16 18 19 20 rings 20 4 4 0 0 0 0 0 1 6