446382 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 16 8 8 8 8 7 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 1 2 2 3 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 14 14 15 15 16 4 5 6 7 11 28 11 8 20 26 27 9 11 17 10 18 19 12 13 14 21 15 22 16 23 16 24 25 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 8 6 9 11 17 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 2.0408 1.9592 2.7297 2.6711 1.1517 1.217 3.2721 0.7975 -0.4463 -1.7208 1.9182 -2.4372 -2.1507 -3.6145 -3.3281 -4.0599 0.5584 -0.3339 -0.5496 1.5728 -2.0969 -1.5886 -4.184 -3.675 -4.9765 3.7398 3.9666 2.6978 1.711 -2.5378 -1.8471 2.6622 2.1674 0.5109 0.7459 -0.7136 -1.2938 -0.5884 -1.7429 -1.0455 0.5036 -0.3938 1.1553 0.7065 -0.5035 -1.264 -2.3603 0.3838 -1.8999 0.8607 -0.7427 2.0122 1.2142 1.154 0.3635 -3.182 0.2175 1.0101 -0.9997 -0.6785 1.2686 -0.7216 0.9235 -0.0871 -0.7727 -0.3756 -0.0859 0.7192 -1.1127 1.0862 -0.7454 0.3541 0.9639 -1.8653 -0.529 -1.6786 1.2972 -1.9708 1.9428 -1.3154 0.6401 1.7442 0.2675 0.9684 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006CFAE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.516 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18188778369662027875 104564 63 17696479485598148400 10608611 8 18334012770491500813 10980938 120 18343865541010492535 12932764 1 18334299738705353535 13380535 21 18340775956407642287 14648413 74 18335417937471706959 14866123 147 15669844058551534491 15219456 202 18335140886511621775 15653759 3 17967820397080292031 15775835 57 18198910386291607061 17041 50 18269282261347592279 17357990 137 17203344273039470379 17841504 4 18262800653434589707 1813 80 17200537121064762718 18186145 218 18201726124048768007 19049666 15 18042959879102934701 20339313 130 18130232532036245414 20671657 1 18201437012314275765 20681677 76 18334855022415964383 21501502 16 18341607157508159135 21524375 3 18125435573452711590 22854114 111 18411139151461062501 23175994 123 18124042230053455623 23419403 2 11264950957202061436 23559900 14 17603877680362971935 25 1 18270689795566779052 2748010 2 18259702289986781751 305870 269 18339354283588295560 31174 14 18410302410612538475 6049 1 18186805747049159589 7364860 26 18343023280870679838 74978 22 18343301440317514199 81228 2 17477485300987067962 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 299.68 6.51 2.54 1.16 3.28 0.3 -0.08 1.45 -0.9 -2.85 -0.18 0.13 0.04 0.5 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 599.947 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 176.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 25 61 86 79 85 44 68 21 69 88 81 84 59 57 12 46 76 36 51 71 6 75 40 56 48 11 73 50 62 78 80 30 22 82 9 60 74 5 17 26 52 67 7 2 89 83 63 8 4 42 58 45 54 3 23 87 65 14 55 24 77 29 47 39 20 66 64 28 37 27 15 13 43 72 70 18 49 10 16 31 53 38 41 32 19 33 35 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 1.58 10 -0.14 11 0.66 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 2 -0.65 20 0.42 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.42 27 0.42 28 0.5 3 -0.57 4 -0.65 5 -0.65 6 -0.91 7 -0.98 8 0.42 9 0.14 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 6 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 3 2 3 11 anion 6 10 12 13 14 15 16 rings 16 1 1 0 0 0 0 0 1 1