192881 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 17 8 8 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 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 13 13 13 14 15 16 16 16 17 17 17 11 18 37 18 5 6 10 19 7 20 21 8 22 23 9 24 25 9 26 27 28 29 11 12 14 15 30 14 15 16 31 32 17 18 33 34 35 36 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 16 13 17 18 33 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 -0.5667 5.4488 3.6186 -2.3867 -2.9362 -3.1486 -4.4426 -4.6541 -5.1942 -0.8886 -0.0032 -0.4045 1.852 1.3675 0.966 3.3172 3.9417 4.1137 -2.6263 -2.4309 -2.7372 -2.9645 -2.7927 -4.6457 -4.8123 -5.1716 -4.8694 -5.1074 -6.2608 -1.0721 2.0549 1.3265 3.491 3.3763 3.9557 4.9754 5.9408 -2.517 0.0835 -1.0774 -0.259 -0.2223 0.7237 -0.476 0.4661 0.4942 -0.0178 -0.987 1.2096 0.4991 -0.7285 1.468 0.7763 0.7363 -0.1718 -1.2564 -0.9777 0.748 1.7614 0.6339 -1.506 -0.3818 1.2194 -0.5094 1.5109 0.2427 1.9818 -1.4863 2.4297 1.7811 1.3701 -0.2809 1.0985 -0.5364 1.1719 -0.7061 -1.3684 0.0968 -1.34 1.0032 -1.3683 0.9651 -0.4618 0.1344 0.6052 -0.3174 0.1728 0.6245 -0.2982 0.1934 1.603 -0.71 0.4778 -1.9548 -1.8117 0.6987 2.0372 -1.0498 -2.3957 1.5697 1.4183 -0.8644 -0.4569 -0.689 0.9936 -0.6535 -0.216 2.295 2.0103 1.5902 -1.2857 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002F17100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.369 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.505 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 16845572023818848607 11543360 7 17060051588090549915 11796584 16 16056882429199835423 12107183 9 16482780285259121218 12119455 92 17676478454577386835 12236239 1 18131350813383053441 12670546 56 17203889643407055633 12969540 114 18040707095567717559 13140716 1 18042966673720325696 13167823 11 16917066663603021925 13288520 33 16845857888378761773 13583140 156 16127802105843718258 13675066 3 18272374191450992121 13760787 19 16200429199818514492 13760787 5 18040431075299562898 14911166 2 18261111889494485004 14993402 34 18260829310452755289 15099037 51 18187366544997125084 15309172 13 18113051645261241163 15375358 24 18340206388352501986 15788980 27 14692569914153421973 15848700 24 18413386540639097740 15848702 151 17989491788011057869 1601671 61 17458625588188725573 16752209 62 18114736045377481384 16945 1 18187079568288718544 17834072 33 17275383222381903124 18186145 218 18408317808850623793 19026448 5 16917351445641389576 19784866 240 15984839094933273892 200 152 16702023075926140182 204376 136 17967812756238787115 20645476 183 16515691086708956986 20645477 70 16917073248341826636 20871999 31 17969229013125374606 22713019 99 18342741806047021494 23402539 116 18272089387558115780 23402655 69 18335410220001175117 23536379 177 16988564589074197329 23559900 14 16917060088255985480 23569943 247 18055643815145669246 26918003 58 14405187261308216788 2748010 2 17972884940731976248 34797466 226 15213318394944721974 3759504 43 16950569912446516362 4072396 5 17750214972373654153 4214541 1 16988565688802323857 474 4 18128524062707715328 495365 180 17704065223067436370 4990 188 18343585131175264894 5104073 3 16845572032488365371 633830 44 18411138047738967453 69090 78 17988922288222018990 7495541 125 16081377387851018669 77779 3 17060337435417931193 81228 2 17247520696081240371 81539 233 17168136806685076691 9971528 1 18273493490093684656 9981440 41 16907471462099250585 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 360.56 10.53 1.51 1.34 0.1 1.04 0.09 -2.03 1.63 0.02 -0.26 0.02 0.02 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 742.625 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 208 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 45 47 17 58 39 34 48 55 37 25 49 29 42 6 28 21 33 5 36 51 14 41 10 54 20 22 53 43 4 31 50 18 8 32 46 16 35 38 13 3 30 12 7 23 40 56 11 9 19 44 27 57 26 24 59 15 52 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 18 0.66 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.15 37 0.5 4 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings 18 1 0 1 0 0 0 0 1 1