66968962 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 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 13 13 14 14 15 4 12 16 5 6 8 9 7 10 11 17 13 18 14 19 20 21 22 12 23 16 15 24 15 25 1 1 2 3 1 2 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 -4.9311 1.3164 4.1502 0.4985 -0.9101 0.9435 2.3161 -1.589 -1.5897 0.0093 3.1895 2.6441 -2.9473 -2.9481 -3.6269 3.4744 2.721 -1.0737 -1.0751 -0.6222 -0.6238 0.5501 4.2623 -3.4763 -3.4776 -0.8822 -0.6901 -2.538 0.3864 0.0562 1.6986 1.9204 -0.104 -0.1007 2.8605 0.8384 -0.4353 -0.4208 -0.4174 -0.5774 -1.5946 2.9287 0.0149 0.0208 2.8496 2.8505 3.8135 1.0021 -0.5455 -0.5396 0 0.001 0 0.0004 0 -0.0004 -0.0006 -1.208 1.208 -0.0017 -0.0001 0.0008 -1.208 1.2081 0 0.0003 -0.0014 -2.1583 2.1583 -0.8959 0.8915 -0.0016 -0.0005 -2.1483 2.1484 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FDDD8200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.7403 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 71 15864077567437108231 11471102 20 18336827605762502588 12032990 46 18335984190239193542 12236239 1 17703795859265503761 12363563 72 18335986346682327154 12507560 14 18343303664983764943 12553582 1 18341614768222025166 13134695 92 18341045298022997213 13140716 1 18124873457187345024 13296908 3 18335698325710811524 13538477 17 17273978128426437239 13544592 145 17894631457122518483 13581323 91 16487260980025978589 14178342 30 17911783984375634338 14252887 29 18409444808654099496 14576447 43 18128248080962085846 15375462 189 17988644146224358528 15375462 478 17989211447259283961 15442244 35 18341336595584515665 16945 1 18338799043317877092 1813 80 18129396920890480838 18186145 218 17676196949340739149 19049666 15 17967800631414163429 200 152 18272083907617500995 20279233 1 17749106741919945579 20361792 2 18341609296016412918 20645477 70 18335134310563666494 20671657 53 18410296886756971104 20871998 22 18411697656492649520 21296965 67 18410853218487633648 2255824 54 18198626721150672348 23114952 82 17821733879045187036 23175994 123 18259989249452112685 23526113 38 18040434425168572752 23559900 14 17095240328588552106 2748010 2 18267009575804252652 3286 77 18334576862837690031 474 4 17698716235831332456 54173680 148 17978792307760748888 77492 1 17703795863665979077 7970288 3 18338797784819489842 81228 2 18118679920719796984 9981440 41 12687948140297107398 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 312.04 7.34 2.23 0.98 2.29 0.82 0 -4.65 0 -2.68 0 0.88 -0.09 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 679.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.19 10 0.14 11 -0.15 12 0.38 13 -0.15 14 -0.15 15 0.19 16 0.48 17 0.15 18 0.15 19 0.15 2 -0.62 23 0.15 24 0.15 25 0.15 3 -0.56 4 0.31 6 -0.14 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 acceptor 1 3 acceptor 6 2 4 6 7 11 12 rings 6 5 8 9 13 14 15 rings 16 0 0 0 0 0 0 0 1 1