5365782 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 8 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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 10 11 12 12 2 27 11 4 5 8 13 6 14 15 9 16 17 7 18 19 9 11 10 12 20 21 22 23 24 25 26 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 3 4 5 8 13 3 1 2 -1 1 11 7 24 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 -4.86 -3.548 1.5473 0.7723 0.9642 -0.7124 -1.2827 3.006 -0.5382 3.9344 -2.7395 3.4564 1.4181 0.8525 1.189 1.3323 1.2913 -1.2562 -0.8379 -1.0017 3.6966 3.8409 4.9822 -3.125 4.5171 2.79 -5.3711 0.1082 0.5892 0.0415 1.1381 -1.3481 1.1212 -0.2634 0.1045 -1.3782 0.3807 -0.4175 -0.0762 0.2192 1.0037 2.128 -2.0653 -1.7195 1.743 1.5841 -2.3612 1.3463 -0.4 0.4121 -1.4536 -0.0278 -0.2737 0.9351 0.0492 0.0305 0.3376 -0.4042 0.021 -0.0236 0.0197 0.0048 0.0262 1.1501 0.0344 -1.2456 1.4153 -1.4913 -0.179 0.7658 -0.9576 -0.7446 0.9632 0.0331 1.608 1.9121 0.833 0.0517 -1.4704 -2.078 0.0444 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051E01600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 12.8829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 17894344501656579840 10219947 1 18260551116852073293 11062470 55 16845573127662327249 11132069 177 18412823603158731771 11401426 45 18413099576530243109 11543360 7 15841258337626821021 12032990 46 18411146852295375567 13380535 76 18408323289435044107 13760787 19 16805612498590221986 14325111 11 18411138051796382403 14911166 2 18410865364517932022 14993402 34 18261120681144918444 16945 1 18408324397493882174 17846911 113 18411693292499811448 18186145 218 17989211425467819408 19026448 4 16917351458510415183 19026448 5 16153710946232406947 193761 8 17688589364276615294 20279233 1 17989491840030797518 20645476 183 17459486600731090222 20645477 70 16486982765029731598 23235685 24 18408881841051336167 23402539 116 18201707475358654622 23402655 69 18339631241066753685 23559900 14 18271531974814304972 2748010 2 18049443935168219182 366044 4 18411980273413956107 4047638 21 17704074005779697218 4072396 5 18188755176632914291 449060 62 18410297977805492198 4990 188 17917718976074743047 528886 8 18410008849149561475 53655031 270 18335135362830277416 53812653 166 18342450461055817816 69090 78 17632571669192589831 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 236.1 7.25 1.21 0.88 4.1 0.17 -0.04 -0.94 0.45 0.08 -0.03 -0.96 -0.04 0.14 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 469.307 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 139.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.34 10 0.14 11 0.38 12 -0.3 2 -0.51 20 0.15 24 0.06 25 0.15 26 0.15 27 0.4 3 0.14 5 0.14 6 0.14 7 -0.12 8 -0.28 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 1 1 anion 1 2 acceptor 6 3 4 5 6 7 9 rings 12 1 0 1 1 1 0 0 1 2