52660071 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 8 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 1 1 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 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 13 7 13 34 9 12 35 9 14 15 18 39 7 8 10 27 9 28 11 29 30 31 32 33 36 37 38 14 17 15 20 16 19 40 21 41 19 23 24 22 42 22 43 44 25 45 26 46 26 47 48 2 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 2 1 2 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 6 7 8 10 27 1 1 7 2 6 9 28 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 37 38 39 40 41 42 43 44 45 46 47 48 0.489 0.091 -3.3807 -2.3216 3.1015 -1.5797 -1.2448 -0.5274 -2.302 -1.7705 -0.3345 -4.1475 0.8522 -3.4654 2.2138 2.8154 -5.3427 4.2742 4.1201 -3.9925 -5.853 -5.1915 5.4475 5.1879 6.4934 6.3677 -2.5394 -1.2598 -0.8427 0.4396 -0.8652 -2.0133 -2.5952 0.4407 -3.5811 -1.2902 0.3205 0.1321 2.9242 2.3875 -5.8542 -3.486 -6.7823 -5.6129 5.5462 5.1035 7.4187 7.1948 -0.1979 -1.0526 -0.399 0.5023 0.6451 -2.8322 -1.5407 -3.9503 -0.4589 -2.5772 -4.3889 0.6721 -0.4142 1.2182 0.0035 -0.1624 1.1943 0.8998 0.4003 2.353 2.3238 2.8944 1.5278 0.5331 1.6477 1.1588 -3.2153 -1.8156 -4.8287 -3.6413 -2.1659 -3.5098 -1.8833 -1.1397 -1.0313 -4.6594 -5.2653 -3.6039 0.8965 -0.634 0.7497 2.8037 2.7652 3.7721 1.9089 0.1565 2.1303 1.2638 -2.0587 0.0596 -0.893 0.8407 -1.3045 0.594 -0.2054 0.4107 -0.0552 2.0976 -1.034 -0.5124 -0.9055 0.5714 -0.483 0.7432 -1.0081 -0.6299 0.6651 1.211 -0.3594 0.7306 -1.0625 1.5748 -0.143 1.1559 0.2188 -1.2693 0.9883 0.8256 2.5552 2.619 2.2858 1.0073 -1.6566 -1.4937 -1.0745 -1.6358 -2.2673 1.6172 -1.8542 2.0586 -0.711 1.214 -2.0733 2.5902 -0.4471 1.8531 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0323876700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.7236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.095 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10042902 136 7925329832483952449 10319688 77 16977851218494258374 105312 117 18412547630098651902 10692045 39 18189613839480301378 11049842 53 18116460110012476254 11763715 3 17328032473574602030 12107183 9 18261945246874514714 12596602 18 17458630020605914504 12616971 3 16443342122574783092 12633257 1 18113333137391811132 12788726 201 18120083133653894779 13540713 4 18267609972892381711 13583140 156 17702947088583180106 14068700 675 17903068172930291255 14251764 30 8718820998686843465 15163728 17 18342745078696114771 15238133 3 18410853274813267240 16994733 274 17489031453591212481 17844677 252 18195251255298318096 20511986 3 17822559612467647888 20554085 129 18269819974531813161 20775438 99 10084204369582645085 21033648 29 18343029899504830232 21304303 282 18270948133687107367 21401589 2 18271257057762045297 22950370 63 9151164372633700637 23522609 53 17604445110621671124 23559900 14 18341068332586474134 23569917 315 18408321069069528923 23929065 36 18055615463849679643 283562 15 18337110176826831499 2838139 119 17846207826436569120 351380 3 9871744698043220677 474 4 18264490590238019243 4938544 92 18268144435117986488 58260988 114 16153995780016274315 59755656 520 18411129234397602110 6058803 2 17752764899670258102 6371380 46 18266750095492552918 67856867 119 18053097329504420835 7288768 16 18333453123415643219 77188 2 17186718862569805759 9981440 41 18412267233433383651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 509.27 14.99 4 1.51 11.47 5.18 -0.15 -17.53 -1.24 -4.41 -0.42 0.39 0.23 -0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1114.383 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274.5 Conformer RMSD 7 2011.04.04 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 7 54 15 48 13 46 30 41 16 27 23 45 19 53 42 3 6 10 51 47 50 36 29 21 26 39 52 4 11 37 25 18 31 49 33 40 35 38 8 24 14 22 44 34 20 12 5 43 2 17 28 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.57 12 -0.15 13 0.71 14 0.23 15 -0.24 16 -0.15 17 -0.15 18 -0.15 2 -0.73 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 0.03 34 0.37 35 0.27 39 0.27 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.03 7 0.48 9 0.01 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 10 hydrophobe 1 11 hydrophobe 1 2 donor 1 3 donor 1 5 cation 1 5 donor 3 3 4 9 cation 5 3 4 9 12 14 rings 5 5 15 16 18 19 rings 6 12 14 17 20 21 22 rings 6 18 19 23 24 25 26 rings 26 2 2 0 0 0 0 0 1 11