67907487 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 8 7 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 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 14 15 16 17 18 19 6 7 10 9 10 17 18 19 30 31 8 20 21 9 13 11 12 17 22 15 23 16 24 18 25 15 16 19 26 27 28 29 2 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 2 1 1 1 1 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 28 29 30 31 4.9412 -1.6503 -3.2156 -4.0139 5.1886 -0.5437 -2.3106 0.7751 -3.2818 -2.2272 1.5193 1.2505 -2.1511 3.2141 2.7388 2.4699 -4.1385 -3.05 4.4852 -0.7971 -0.4725 -1.889 1.1602 0.6907 -1.4002 3.2626 2.82 -4.9203 -3.0154 4.8945 6.0819 -0.0615 1.0925 1.6096 -1.9979 -1.4844 1.2757 -0.0804 0.8042 0.2688 2.0728 -0.1571 1.3292 -1.3729 -0.0683 -0.5933 0.8931 -0.723 -2.2838 -0.5234 0.7522 2.3417 3.0999 -0.5742 2.0862 -1.6518 -1.3406 1.3185 -0.5372 -3.3254 -1.9089 -1.8136 -1.7182 0.5693 -0.9221 -0.6563 0.063 1.4791 0.309 0.9187 -0.6238 -0.1897 1.6028 -0.283 0.7897 -0.1168 1.0849 -0.8007 -1.102 0.2536 -0.6575 2.4088 1.7274 -0.1697 2.5398 -0.825 1.516 1.6686 -1.7375 -1.8277 0.5602 0.9329 -0.2898 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C2F9F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.0228 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 13984657066302438967 10968037 57 17846215635325443015 11046707 91 18202003235027417427 11543360 7 18334864930758069940 11552529 35 12102688975531568924 11796584 16 18058449799231846582 12363563 72 17632578270552029289 12553582 1 18335417993564628169 12633257 1 11887956570423520379 12644460 14 15410317954271865922 12670546 177 18187652414057747716 12707595 3 17989485259724168824 12892183 10 11815627401556276237 13296908 3 17846210085578512257 13544653 18 16774080648658082440 13675066 3 8430314637043375760 14178342 30 11455890286486936997 14251758 9 8502389797729737240 14251764 30 17898587616208756443 14341114 328 11527943491141719142 14386348 63 17632578244766329863 15209294 21 10519985954732455252 16752209 62 18336813248071850211 17870717 6 18342463607887511407 1813 80 15554181345294787632 18186145 218 14924235902219704696 19050596 39 12103558710254932813 193927 3 17846789515669412894 19862831 5 17822005432335823753 20681677 155 18340488854987091161 20693207 138 18343292691152640465 20871999 31 18335422365435231104 21065199 12 10303823093724392341 21634736 98 18115588282763187700 21713013 43 18115579478365204207 22393880 68 18259979362611327700 22646028 28 17917713517197559750 231179 274 13551473670352087692 23379529 103 18196946671510151590 23402655 69 17386000633355653412 23403322 49 18272932726003959655 23557571 272 18267848627213644849 23559900 14 18340756130701830720 23598291 2 17532920623932753466 25 1 15936692571221403984 25122255 55 17773607018669395070 27216 239 10881404240187102269 3082319 5 17822005419477419049 3286 77 16845010233749365227 3737641 26 14187919306328054892 4028521 119 15213016050726811741 4921388 177 18410864243636982001 59027123 10 17894638036964813380 6669772 16 17054984103041487800 90316 7 12391520806002517283 9709674 26 18266451182293810489 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 365.22 9.66 2 1.36 6.77 0.24 -0.12 4.45 4.32 -1.96 0.01 0.57 -0.08 -0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 808.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 14 9 20 15 8 17 4 11 16 19 10 18 3 7 6 13 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.04 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 -0.15 16 -0.15 17 0.16 18 0.16 19 0.54 2 0.05 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.37 31 0.37 4 -0.62 5 -0.8 6 0.4 7 -0.15 8 -0.14 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 4 acceptor 1 5 donor 3 2 3 10 cation 5 2 3 7 9 10 rings 6 4 7 9 13 17 18 rings 6 8 11 12 14 15 16 rings 19 0 0 0 0 0 0 0 1 2