65421309 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 7 7 7 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 7 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17 8 9 8 10 10 26 27 5 6 7 18 6 8 19 20 21 22 23 24 11 12 11 25 13 14 15 28 16 29 17 30 17 31 32 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 4 5 6 7 18 3 1 5 4 6 8 19 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 0.4702 2.0074 1.1851 3.0368 2.8378 3.9929 3.4944 1.6983 -0.5368 0.9533 -0.3533 -1.8576 -2.8351 -2.1534 -4.1087 -3.4268 -4.4044 2.3723 3.0939 3.9644 4.9865 4.1817 4.0089 2.636 -1.1788 0.532 2.1467 -2.6237 -1.4054 -4.8696 -3.6576 -5.3959 0.3018 -1.5445 -3.7261 1.8811 0.6702 0.7283 3.149 -0.2503 -0.5585 -2.3481 -1.9066 0.0319 -0.4131 1.0455 0.1557 1.6143 1.1694 2.0507 0.774 0.1291 0.8414 2.983 3.7678 3.7149 -2.5777 -4.2335 -4.0417 -1.1983 1.4032 -0.1897 2.4032 1.6125 -0.276 -0.0874 0.3958 0.2863 -0.5776 0.3785 -0.3343 -0.2951 -0.0183 0.1644 0.2119 0.004 -0.886 0.9152 -0.8648 0.9366 0.0466 1.1246 -1.6294 1.2812 -0.0395 -1.1707 0.4077 -0.7097 0.4212 0.9801 0.3657 -1.608 1.619 -1.5585 1.6466 0.0631 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E63FFD00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 56.3397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11543360 7 16486971842616927365 11725454 13 17169241867679455413 12173636 292 18122625217431789860 122479 349 18337673147642399436 12390115 104 18122928652534404924 12403259 327 15791728641615358993 12788726 201 17541651060375963714 13140716 1 18334295379229132714 13583140 156 17168416189859655296 14123255 52 18410292536002832885 14787075 74 18126001813657160175 14897335 6 18411979169659894183 15342168 16 18261962937301637213 15442244 35 17908706124859149145 15669948 3 17560506340604208191 1741750 31 18194120939753625520 1813 80 17623576341338991350 18186145 218 18412548690913272124 19765921 60 18272931652161740187 19784866 34 18412543240747641769 201361 129 18341055112012173297 204376 136 18335423520770988132 20510252 161 18051981621011639954 20671657 1 18339082579594137814 212916 134 18199446909828065592 21499 59 18409445916476047781 21524375 3 18343299297054532108 21618674 53 17703243861963867379 21639500 275 18336538318361353151 2255824 54 18268149760086759814 22854114 111 18339083683453051617 23532345 1 18408605829769067185 23559900 14 18272936051041642460 25 1 18411140233898218708 2748010 2 18262819461107201294 3071541 12 18339083687880238470 3091708 16 9190156306213687074 4340502 62 18113907048660590323 474 4 18410292514496373953 526903 126 18270681003578761609 57096353 35 18059281128795909901 603831 33 18059558201436397447 6333272 397 18338237171010681696 633830 44 18343589550680950908 7364860 26 18268148656527935142 7615 1 17986097527429353801 77492 1 17986948558098457695 7808743 9 17903642126901375236 81228 2 17685505638204660338 84936 182 18272086080507242208 9981440 41 18338228387939621218 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.91 7.86 3.15 0.86 2.35 1.72 0 -6.27 -0.47 -2.88 0.46 0.46 -0.15 -0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 724.545 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 183.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 20 17 21 13 5 19 18 15 14 7 10 16 6 9 4 3 8 12 11 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.62 10 0.41 11 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 4 -0.19 5 -0.07 6 -0.2 7 0.09 8 0.59 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 donor 3 1 2 8 cation 3 2 3 10 cation 6 1 2 8 9 10 11 rings 6 12 13 14 15 16 17 rings 17 2 0 2 0 0 0 0 1 3