9816447 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 7 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 1 2 2 2 3 3 4 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 16 5 13 6 8 11 12 15 5 6 7 9 10 17 18 19 8 20 21 22 23 12 24 25 11 26 27 28 29 13 14 16 30 16 31 32 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 4 5 6 7 9 3 1 5 1 4 10 17 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 0.3726 -3.2885 2.673 -0.9656 -0.7861 -2.2505 -1.2963 -2.8249 0.2728 -2.0044 -3.3231 1.5293 1.5024 2.6966 3.8142 3.8787 -0.6799 -2.3341 -2.342 -0.8043 -1.0001 -3.2501 -3.1533 0.2663 0.286 -2.0066 -1.9162 -4.1261 -3.6026 2.712 4.7081 4.8202 -1.4838 0.4602 1.376 0.6079 -0.8775 1.1427 0.7591 0.6339 1.3863 -1.7135 -0.9677 0.6476 -0.7176 -1.3532 0.7247 -0.625 -0.9529 0.9302 2.2297 0.0062 1.7468 1.5615 -0.1736 1.5198 2.3872 -2.6636 -1.9963 -1.4707 -1.0431 -2.4154 1.3395 -1.0995 0.0064 0.0296 0.2539 0.1953 0.5956 0.8257 -1.3028 -1.364 0.6318 0.1786 0.4096 0.2752 0.0086 -0.3225 -0.0626 -0.3582 1.6875 1.898 0.7023 -1.927 -1.6764 -1.766 -2.0282 1.7212 0.1843 0.727 -0.8788 -0.143 1.4684 -0.5514 -0.0739 -0.6095 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0095C97F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 54.3608 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.507 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409444804085117488 10967382 1 18412547600186809538 11132069 177 18408881871232119456 11471102 20 18413668002609184356 12032990 46 18412552019613127122 12173636 292 18340207388800625485 12403814 3 17749112192618643917 12932764 1 17749388131160840578 13024252 1 14707211015710875489 13296908 3 18413110567320041506 13581323 91 17603586335176563082 13897977 150 18411417332271729608 14144814 61 18341614789416741064 14325111 11 18411420617879539104 14614273 12 18113612374569104615 15196674 1 18411703196610090794 15219456 202 18409447007228935730 15309172 13 18272940422601327763 15536298 74 18273217504232254256 15775835 57 17967813808141556635 16945 1 18265045847335060899 17357779 13 18048302638310763447 17844478 74 18114470010792050889 18186145 218 18336549322183525428 19422 9 17846501408883466853 19868273 293 17385714777580586719 200 152 17988917877306378247 20201158 50 18412545388252271750 20645477 70 18272929375787135342 21267235 1 18341062864528772042 21501502 16 18410857689369331706 2334 1 18339079405702645554 23402539 116 18201712921456391596 23402655 69 18272084959452231900 23463225 33 18410577279781718410 23557571 272 17821728334073505077 23559900 14 18411980231418902890 25 1 18192423070340792245 2748010 2 18339642351387375842 2871803 45 18261385710987725803 474 4 16126660843403270176 5104073 3 18412266138068569458 528886 8 18342736299656043122 6333449 129 18408039623956063839 69090 78 18411696604030671607 7364860 26 18194969779652123080 77492 1 16773797004216458824 8809292 202 18334863852252040338 9709674 26 18412552028382851502 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 6.29 1.66 0.97 2.96 0.28 0.24 0.17 0.59 -0.04 -0.14 -0.57 -0.21 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 698.119 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.36 11 0.27 12 0.17 13 0.08 14 -0.15 15 0.16 16 -0.15 2 -0.81 3 -0.62 30 0.15 31 0.15 32 0.15 5 0.28 6 0.27 8 0.27 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 cation 1 3 acceptor 6 1 4 5 9 12 13 rings 6 3 12 13 14 15 16 rings 8 2 4 5 6 7 8 10 11 rings 16 2 0 2 0 0 0 0 1 1