9727 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 11 11 11 10 24 4 11 18 4 5 12 13 14 15 6 7 8 16 9 17 10 19 10 20 21 22 23 1 1 1 1 1 1 1 1 1 1 1 2 1 1 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 4.0089 -3.7593 -1.4058 -2.3669 0.0251 0.7018 0.687 2.0405 2.0258 2.7026 -4.6596 -1.5982 -1.605 -2.1804 -2.1616 0.1967 0.1703 -3.9234 2.5563 2.536 -4.5086 -5.6957 -4.5304 4.3166 -0.0293 0.0099 0.0379 0.0176 0.0199 1.2192 -1.1962 1.2025 -1.213 -0.0136 -0.0549 0.9255 -0.8213 0.898 -0.8695 2.1732 -2.1375 -0.7944 2.1437 -2.1634 -0.9708 -0.0479 0.8114 0.887 0.6469 -0.1766 -0.9365 0.2592 -0.5179 -0.2959 -0.3484 0.0955 0.0431 0.2651 0.9656 -1.5543 -1.5913 0.8872 0.8724 -0.4227 -0.5163 -0.7816 0.2657 0.174 1.5461 0.6133 1.6225 0.7552 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000025FF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 18.5097 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 10219947 1 18410291410684224828 11062470 55 13398630567053073572 12032990 46 18263361408939239222 12251169 10 18411138052181543287 14252887 29 18336551533854624474 15775835 57 17203608190073849955 16945 1 18339062848925291084 17844478 74 18040991821750366285 20201158 50 18186239515545720659 20279233 1 17894630344968477791 20281407 28 17240486879600729107 20645477 70 18266444422337560015 20871998 22 18127132961845422046 21119208 17 11025797604652031571 22485316 2 16298382470370666571 23380061 451 17530956943563166402 23402539 116 14129050413645605519 2748010 2 18051958231009817900 276578 36 16702307832105118471 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 215.52 7.1 1.16 0.86 6.78 0 0.01 -0.12 -2.7 -0.77 0.06 0.33 0 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 433.547 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 127.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.53 10 0.08 11 0.27 16 0.15 17 0.15 18 0.36 19 0.15 2 -0.9 20 0.15 24 0.45 3 0.14 4 0.27 5 -0.14 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 donor 1 2 cation 1 2 donor 6 5 6 7 8 9 10 rings 11 0 0 0 0 0 0 0 1 2