33474 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 33 34 35 36 8 7 7 7 7 6 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 1 1 1 1 2 2 2 3 3 3 4 5 5 6 6 7 8 9 10 10 10 11 11 12 12 12 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 13 4 6 10 7 13 23 9 8 12 7 8 9 11 14 15 21 22 16 17 13 24 25 26 27 28 29 30 31 18 32 19 33 20 34 20 35 36 2 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 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 32 33 34 35 36 3.1866 0.2738 2.8213 1.2421 0.2045 0.6472 1.9852 -0.2165 2.282 -1.0099 -1.6628 1.5748 2.5673 3.5581 -1.0406 -2.1101 -2.5559 -3.4666 -3.9125 -4.3679 -1.7536 -1.2111 3.6572 1.683 1.8168 4.3677 3.8163 3.5135 -0.3123 -2.0317 -0.8453 -1.4155 -2.221 -3.8212 -4.6153 -5.4244 3.0168 -1.6128 0.7558 -2.4784 2.0079 -0.2927 -0.3256 0.8558 -1.6851 -2.1524 0.7287 2.1603 2.0337 -2.2823 -3.6696 1.0181 0.3228 0.9003 0.205 0.4938 -1.8053 -1.8384 0.593 3.1619 1.4558 -1.9906 -1.9445 -3.3765 -4.1237 -4.0322 -4.038 1.3354 0.1299 1.1255 -0.1038 0.4038 0.3335 -0.2161 0.3788 0.1254 -0.7469 -0.1635 0.1799 -0.3458 0.3873 -0.6056 -0.0215 -1.2102 -0.0768 0.8192 -0.5363 1.2632 -1.0072 1.5656 -0.7046 0.5817 0.1106 -1.6313 0.9326 -1.642 -2.0152 0.1424 1.8281 0.8336 -1.2175 -0.8299 0.4771 2.0361 -2.0228 2.5671 -1.4729 0.8168 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000082C200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.8518 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.566 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17761784265765605743 10967382 1 18409160022057130316 1100329 8 18411131455127899850 11471102 22 18261680263886197073 11582403 64 16450039251630493357 11640471 11 17988936543661826625 11680986 33 18335144223379762850 12390115 104 17834968838169829704 12553582 1 18049450235954275399 12759256 9 18337676291542493071 12788726 201 17701526545108527399 13134695 92 18042126466305477868 13140716 1 18336542832704277714 13583140 156 16951383521086188017 14022349 108 18408604747300087096 14178342 30 18123179366944746816 14790565 3 18267318529997690276 14955137 171 18196671604655950626 15279307 12 18339367494833884173 15309172 13 18410016550363526693 16945 1 18338794516279571598 17138139 8 17626636622186862935 1813 80 18054521205288367966 19591789 44 18122906426479646310 20157964 124 18268151951733514105 204376 136 18191872433853321860 20510252 161 17548696739107161456 20645477 70 18261664888356867229 20671657 1 18410860970940480732 20739085 24 18192449479815282736 21029758 27 18117562829906552662 2255824 54 18339931419771339702 23184049 59 18337671918965241755 2334 1 18192710274824877302 23419403 2 17678158430692417252 23558518 356 17976827806857008982 2748010 2 18263934400299273982 4340502 62 18269285706823564273 474 4 18412546526387125801 58807428 26 18263911315309267016 6443956 14 18051134683578452173 7364860 26 18411418397618843340 77492 1 17989203733624711797 81228 2 17257954000255296932 8272917 22 18268721519861740693 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 385.8 6.36 3.54 1.11 3.32 1.67 0.14 -1.26 1.75 -2.96 -0.52 0.66 -0.24 -1.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 840.533 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.57 10 0.26 11 0.09 12 0.31 13 0.57 14 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.31 20 -0.15 23 0.37 3 -0.49 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.71 5 -0.7 6 -0.24 7 0.06 8 0.45 9 0.11 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 2 4 6 7 9 rings 6 11 16 17 18 19 20 rings 7 3 5 6 7 8 12 13 rings 20 0 0 0 0 0 0 0 1 3