4494302 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 16 16 7 7 7 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 2 3 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 20 20 20 15 16 10 6 8 10 5 10 27 8 7 9 21 12 13 11 22 23 24 14 15 17 25 18 26 16 28 29 20 19 30 19 31 32 33 34 35 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 6 3 7 9 21 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 33 34 35 -3.5156 2.2901 0.1234 -0.1519 -1.3126 0.6366 1.8691 -1.1025 0.9185 0.7615 -2.1181 2.0316 2.7973 -3.1391 -2.2184 -3.9616 3.1643 3.9302 4.1137 -5.1165 -0.1313 0.9537 0.107 1.8554 1.3014 2.6836 -0.0397 -3.2562 -1.5875 3.3038 4.667 4.9943 -4.9538 -5.279 -6.0352 -1.8696 2.7245 1.0262 3.0259 2.3477 -0.1152 -0.7008 1.18 0.2965 2.2298 0.1501 -0.5523 -1.3681 -0.0637 -0.7744 -1.1235 -1.0908 -1.9065 -1.7679 -1.648 -0.897 -0.5823 0.9255 0.8412 -0.0618 -1.5185 3.9756 0.5375 -0.8582 -0.9897 -2.4386 -2.1896 -2.6915 -1.0716 -1.5915 -1.1648 0.4649 0.2625 -0.6486 -0.8598 1.0142 0.3505 -0.3224 2.4603 0.041 -0.361 -1.0139 1.1273 0.6231 -1.389 0.3105 -1.6242 0.517 -0.8587 1.071 1.0253 3.1154 2.8463 2.6036 -1.6492 2.1947 -0.9795 1.5166 -2.2633 -2.6965 1.1116 -1.3344 1.3609 1.988 0.4776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004493DE00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.8129 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 10382601 240 18125714827899701100 11140007 195 17632308843417519763 11578080 2 18059560382816320569 11725454 13 12974178453073929926 12363563 72 18408597059129467503 12403259 327 15913329126158073871 12422481 6 18055884780438178960 12553582 1 18410007728300663007 12596599 1 18273217521275571067 12633257 1 16702583844121000003 12707595 3 18260821622836075667 12714826 92 18199467666803645718 12841375 25 18410013234437628263 12892183 10 14908176456479923807 13140716 1 18339077095105627625 13533116 47 17915736695004189455 13583140 156 17553726636165426770 14251764 30 18338814350413132247 14252887 29 18263080088518008969 15061688 2 9583517590551174443 16752209 62 17972577915316899989 16945 1 17837486358945694288 17357779 13 17986362569539437325 1813 80 18342185452904819471 18981168 100 9870904787186624325 200 152 17676495999350303954 20291156 8 18409731750749806799 20361792 2 18409721872572867879 20645477 70 18193255598522731543 20871998 22 18408881875754258197 21041028 32 18272094894080885337 21452121 199 18341879818953404928 21731516 1 18410568479156495079 21756936 100 14330558043461174018 22182313 1 18262780952477852973 22950370 63 18262249858428611259 23382010 3 16588315994149474690 23402539 116 18114465540037323678 23557571 272 18055340346072991248 23598288 3 17901657177067111883 2748010 2 18265027228778979053 3323516 105 18188217622757719477 3421961 26 18337676416144179923 6786 2 16962127102562307276 7097593 13 16128081351869747195 7364860 26 18199750421601716625 7970288 3 18408324384720958587 8509985 295 16845307046471034659 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 404.35 7.96 2.98 1.61 5.28 2.13 -0.44 -7.11 -0.44 -1.59 0.57 -0.26 -0.34 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 853.782 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 232.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 22 9 25 19 27 20 14 4 23 10 24 3 5 28 7 8 15 12 26 13 11 6 29 21 2 17 18 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.08 10 0.5 11 -0.09 12 -0.15 13 -0.15 14 -0.15 15 -0.11 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.38 20 0.18 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.42 30 0.15 31 0.15 32 0.15 4 -0.37 5 -0.51 6 0.44 7 -0.14 8 0.6 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 2 acceptor 1 4 donor 3 3 5 8 cation 5 1 11 14 15 16 rings 5 3 4 5 8 10 rings 6 7 12 13 17 18 19 rings 20 1 0 1 0 0 0 0 1 2