4896559 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 8 7 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 2 2 2 3 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 11 12 13 13 13 12 7 12 26 5 6 7 14 6 8 9 15 8 10 16 17 18 9 19 20 21 22 23 11 24 25 27 28 29 13 30 31 32 2 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 1 1 1 3 5 6 7 14 3 1 4 6 8 9 15 3 1 5 3 8 10 16 3 1 7 2 3 9 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 2.5866 1.6541 -0.5616 -1.641 -1.918 -1.0252 0.3024 -2.6273 -0.4396 -1.8436 -1.167 2.6838 3.9964 -0.0416 -2.1069 -2.483 -0.203 -1.7592 0.3613 -3.5792 -2.8351 -0.7611 0.1811 -1.343 -2.8649 1.8471 -0.1152 -1.6672 -1.2022 4.7442 4.3373 3.8809 -1.3999 0.7203 0.0474 1.7745 -0.5722 1.4399 0.3865 0.6084 1.5864 -1.8276 -2.9689 -0.2066 0.4118 -0.5204 2.7588 -0.8127 2.1069 1.4107 -0.4417 0.818 0.4268 1.3784 2.4898 -1.6519 -2.1402 1.6724 -2.7464 -3.1765 -3.8811 -0.3722 1.0899 0.967 -0.3216 -0.0842 0.7746 -0.1309 0.3579 1.2262 -0.4603 -0.3379 -1.0771 -0.4959 0.2439 -0.0475 0.3529 1.5505 -0.2095 1.2703 1.505 2.0386 -1.1706 0.1636 -1.3975 -2.1033 -1.0948 -1.4528 -0.748 0.214 0.4473 1.1953 -0.3605 0.5 -0.4343 1.2882 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004AB72F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.3166 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12423570 1 13142231508335628393 12716758 59 18341041952316859009 12932764 1 18115313267860343440 13024252 1 15140966132043692621 14128692 85 18047757280062682333 14577589 140 18260271802212303000 14713566 1 18409724050010614625 15001771 113 18192720170218420199 15775835 57 18188210879891166962 16945 1 18411986892106148325 20510252 161 18272371914949747737 20528008 55 18342450439665578404 20871998 184 18336838532259302987 21452121 199 17470995347478167867 23402539 116 18342446037667076245 23419403 2 17697845384209611621 23552423 10 18044662133287208069 23559900 14 18271516547049158600 257057 1 17908133635557140215 2748010 2 18120103783692123103 369184 2 17917147195684553944 6333449 129 18409162195115572020 69090 78 18336822000951325229 75552 356 18411701027714961798 81228 2 18410015476305159379 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.68 4.58 2.42 0.94 5.8 1.65 -0.08 0.44 -0.11 -1.61 0.07 -0.21 -0.28 0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 527.9 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 153.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 19 4 14 9 15 11 6 17 2 12 10 8 13 18 7 5 3 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 6 1 -0.57 12 0.57 13 0.06 2 -0.73 26 0.37 7 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 11 hydrophobe 1 2 donor 7 3 4 5 6 7 8 9 rings 13 4 0 4 0 0 0 0 1 2