3688303 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 37 38 39 40 41 42 43 44 45 46 47 48 49 8 7 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 23 25 25 26 26 27 28 28 28 29 29 29 15 8 9 12 4 16 24 40 22 23 24 25 24 26 10 15 11 13 11 14 16 17 30 18 31 32 33 34 19 35 18 36 37 20 21 22 38 23 39 41 42 27 28 27 29 43 44 45 46 47 48 49 2 1 1 1 1 2 1 1 2 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 3 -1 4 16 11 35 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 -3.5427 -2.461 2.0813 3.3257 -5.1695 5.6346 4.1632 -2.1902 -1.265 -0.8338 -0.249 -3.693 -1.3248 -0.1155 -3.1784 1.1383 -3.7439 -2.5128 -3.8806 -3.5608 -4.8137 -4.2372 -5.4341 4.4224 6.6657 5.2394 6.5266 8.0197 4.989 -4.5786 -0.4191 0.3836 0.6355 -0.789 1.4029 -4.6768 -2.5808 -2.8299 -5.082 3.5052 -4.0405 -6.1848 7.3728 8.4506 7.9698 8.6853 3.9243 5.3056 5.5374 0.7672 -1.6288 -0.6798 -1.0981 3.1437 -0.7305 1.0237 -0.3305 -2.2436 -0.1178 -1.3235 -2.2825 -3.605 1.1409 0.6151 -1.5807 -3.5653 -4.2386 1.5052 1.401 2.3891 2.2474 3.1913 -0.2305 0.1303 1.8305 1.4348 -0.3888 3.2237 -1.7329 -4.1271 1.5216 0.9852 1.9279 -2.5937 -4.114 -5.2745 0.714 2.4892 -2.0423 2.2257 3.9172 2.1046 0.1937 -1.4352 -0.332 3.3867 3.9454 3.4164 -2.3092 -0.3253 0.0038 0.306 1.6482 0.508 -0.2435 -0.6939 0.0324 -0.5728 -0.1147 -0.2911 0.4494 -0.8681 -1.126 0.1563 0.1027 0.4829 -0.1486 1.1788 -0.6209 2.0425 0.3233 0.185 0.3801 -0.3484 -0.0473 0.7301 -0.8196 -0.5859 0.7377 0.029 -1.6496 -1.2219 0.5099 0.1449 0.797 1.585 -1.6655 0.6263 3.1094 0.0286 -0.1406 1.5506 1.0489 -0.1372 -1.0169 -0.0599 -1.7471 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0038476F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.7992 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17904762529340002943 10493431 412 18337393730250338303 10595046 47 18189612933869825278 12107183 9 18191013514020372794 12390115 104 18411708664251294559 12422481 6 17458351814072806140 12616971 3 17385728010944603268 12925494 130 18412538842580129840 13140716 1 18046627807408623187 14068700 675 18195518419238576031 14118638 360 18118966034751486012 14790565 3 18266460897689779597 15021287 119 17095525106363510988 15183329 4 18408316688681876012 15338160 23 18338527429754519723 1577012 14 18333450963716882828 15778101 99 18411419497125170326 17844677 252 18263647423981283278 18393751 57 18261965029536077649 20691028 202 18340485577822055937 21130935 74 18409440411436341802 21236236 1 18409444825385991255 21756936 100 18202280273888311411 23559900 14 17975121351572377439 249057 25 17968376879161054302 283562 15 18336260249869656491 350125 39 18337674217516381141 4073 2 18411138044156422914 4144715 1 18337679723812758498 4258327 124 18113905995966646997 497634 4 18188202225347729022 5104073 3 18261103119783203256 5937810 71 18337403746684649284 5969126 39 18199740526609432263 7808743 9 18410853239746251049 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.05 17.42 4.76 1.23 35.18 2.17 -0.07 -11.54 -3.27 -7.79 -0.95 -1.65 -0.88 -2.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1235.676 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 43 29 46 56 47 30 55 49 31 40 33 16 44 28 60 20 52 53 57 23 37 22 19 59 42 50 21 51 26 45 27 36 48 39 54 13 41 17 34 25 12 58 24 6 35 32 18 2 38 4 5 7 10 3 9 11 14 8 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.57 10 -0.18 11 -0.09 12 -0.18 13 -0.11 14 0.18 15 0.57 16 0.48 17 -0.15 18 -0.15 19 0.09 2 0.33 20 -0.15 21 -0.15 22 0.16 23 0.16 24 0.72 25 0.17 26 0.17 27 -0.15 28 0.14 29 0.14 3 -0.49 30 0.15 31 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.46 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.62 6 -0.62 7 -0.62 8 -0.24 9 -0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 4 4 6 7 24 cation 5 2 8 9 10 11 rings 6 2 9 12 13 17 18 rings 6 5 19 20 21 22 23 rings 6 6 7 24 25 26 27 rings 29 0 0 0 1 0 1 0 1 2