10275 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 5 6 8 8 9 9 11 11 12 12 13 6 10 7 10 7 19 20 10 21 22 6 8 9 7 11 14 12 15 13 16 13 17 18 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 1.4308 2.7161 0.9496 4.0728 -0.9265 0.5142 1.366 -1.6226 -1.6237 2.8683 -3.0156 -3.0168 -3.7127 -1.0948 -1.0967 -3.5577 -3.5598 -4.7973 1.6055 -0.0306 4.1462 4.9463 -1.4713 0.7717 2.3534 -1.1648 -0.0955 -0.0214 1.0636 -0.1318 -0.1299 -0.534 -0.2024 -0.2006 -0.2369 -0.1045 -0.1011 -0.2303 -0.2271 -0.2917 3.1282 2.6192 -2.1768 -0.6485 0.0008 -0.0004 -0.001 0.0002 0.0007 0.0004 -0.0003 -1.2076 1.2085 0.0001 -1.2084 1.2077 -0.0007 -2.1581 2.1593 -2.1491 2.1479 -0.0012 -0.0013 -0.0008 0.0002 -0.0005 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000282300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 28.7558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18413108359780632918 10465860 250 17749377145035437152 11471102 20 18408601474197319460 11578080 2 17343464935298432769 12032990 46 18335987480405824754 124424 183 17822002095257121498 12932764 1 17531238491675750731 13296909 8 17060336262717851505 13538477 17 17418088879795950975 14144814 61 18131351916466903495 14993402 34 18202002135763742262 15219456 202 17822293525809775133 15775835 57 17489594488673482017 16945 1 18410574002363001318 17357990 137 17416715563829202617 17844478 74 17822015306692588021 18175812 5 17749112222530570575 19422 9 17846498166352080583 200 152 18272363179360488911 20201158 50 18113337483497703434 20279233 1 17749104508537100987 20361792 2 18342172246012110196 20645477 70 18409722941761586662 20711985 327 18131351895261157356 20715346 28 17677050269100707145 20871998 22 18128264380858924134 21061003 4 18334020475272394065 21639500 275 18267578190175926645 23175994 123 18187652362301836124 232386 152 16630520769398386055 23559900 14 16805317774309179530 3286 77 18261959647445865047 474 4 17628340873393811080 63268167 104 18342173418438117456 74978 22 18270119140072640095 77492 1 17703793643078125317 81228 2 18047190744139149088 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 256.44 6.19 1.39 1.07 0.57 0.6 0 -1.51 0 1.23 0 -1.07 -0.08 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 543.588 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 145.4 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.08 10 0.46 11 -0.15 12 -0.15 13 -0.15 14 0.15 15 0.15 16 0.15 17 0.15 18 0.15 19 0.4 2 -0.57 20 0.4 21 0.4 22 0.4 3 -0.88 4 -0.88 5 0.05 6 -0.01 7 0.31 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 cation 1 3 donor 1 4 donor 3 2 4 10 cation 5 1 2 6 7 10 rings 6 5 8 9 11 12 13 rings 13 0 0 0 0 0 0 0 1 5