4612 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 8 8 8 7 7 7 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 2 -1 6 1 1 1 2 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 41 6 6 7 12 28 10 14 29 17 8 10 21 9 22 23 11 24 25 26 27 12 13 15 16 30 18 19 31 17 32 17 20 33 34 35 36 37 38 39 40 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 7 4 8 10 21 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 38 39 40 41 3.4545 3.8344 4.8472 -0.7815 -4.2357 3.8348 -2.0731 -1.8863 -0.9695 -2.8965 0.2939 0.3242 1.4274 -5.0185 1.518 2.6 2.6466 -6.4141 -4.292 3.7863 -2.5958 -2.8446 -1.431 -1.4821 -0.7228 -2.347 -2.9585 -0.7366 -4.7062 1.3467 -5.1393 1.5346 -7.0182 -6.3706 -6.939 -3.4416 -4.9667 -3.9458 4.0652 4.623 4.2445 3.0233 -2.5019 -0.5692 -1.4864 -0.2874 -1.2492 -0.8815 0.4706 1.4018 -0.7856 0.6945 -0.7109 1.4469 -0.1854 -1.3316 0.812 -0.5768 0.35 0.7161 1.6507 -1.5506 0.9649 0.2921 1.7776 2.2668 -0.1498 -1.7814 -2.4872 -0.9027 2.5282 -1.18 -2.4191 0.406 1.3539 -0.3037 0.2183 0.999 1.6467 1.5302 1.4644 3.5393 0.2738 0.6048 0.8458 -0.8891 -0.1723 0.5556 -1.1787 -1.8741 -1.0813 0.1044 -0.6591 -0.5637 -0.3193 1.0524 -0.167 0.0847 0.1569 0.7453 2.0456 0.4351 -1.8746 -2.0679 -2.8586 -0.1884 -1.7086 0.8041 0.5633 -0.7356 -0.8352 -0.3887 1.5005 -0.1153 1.6573 0.308 0.04 2.5226 2.8626 1.581 1.4864 -0.2451 0.5091 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000120400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.9367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 14404640740396253915 10670039 82 16486435220924086649 11552529 35 18126000709629551627 12236239 1 17846494854795060687 12251169 10 18411984654781569679 12390115 104 17761500587967064140 12507560 40 18259700086695172925 12596602 18 18411141376908289243 12633257 1 18412826880440701491 12644460 14 18335135427814111944 12892183 10 18336839692390927697 13140716 1 18336543927605056870 13257819 101 13614224963596977178 13675066 3 17967246516371753725 14252887 29 17894347808433335433 14341114 328 17703520952016417169 14739800 52 17274246383473082888 14790565 3 17756999174082616764 15188451 53 17241620597218794755 15209294 21 18131071579962637373 15238133 3 17275108327221146496 15475509 35 16950551160956516434 15475509 8 17844835632410469860 15475509 84 18271808951969402809 15527383 91 18407762525334587553 15880784 105 18333735745348958931 16945 1 18191567848047332388 173720 79 16845288311728620103 1813 80 16153428376534934551 19078846 21 17346590911290829728 20645477 70 18191840440752256214 20739085 24 18335993020581399036 21041028 32 18340201886847500300 21065198 48 18271243936658353303 21267235 1 18335700487013525090 212916 134 16128370459077105135 21637258 2 15140679215733678411 22182313 1 17895735353626963756 231179 274 14045739313728543935 23184049 59 18409733971622399719 23402539 116 14620502412026576455 23503953 91 18201993348070990674 23557571 272 16805589344231541324 23559900 14 16225776224109356511 25147074 1 18129933606591450919 2748010 2 18117533224728565404 2838139 119 15984820394556158873 341906 21 16487259867734944353 350125 39 18408603652278891396 351380 3 13479140103359178875 38570 142 18125461919088593188 458136 41 18262798613773608196 5104073 3 18339071717558393842 602551 16 15791451547610181593 633830 44 17987800842560389548 7364860 26 18339343263461914860 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 379.04 11.18 2.05 1.38 10.06 0.46 0.04 0.5 -6.32 -3.09 -0.15 1.46 0.16 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 790.275 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 5 9 1 7 6 10 4 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.68 10 0.27 11 -0.14 12 0.1 13 -0.15 14 0.27 15 -0.15 16 -0.14 17 0.13 2 -0.52 20 0.42 28 0.4 29 0.36 3 -0.52 30 0.15 32 0.15 4 -0.87 41 0.4 5 -0.9 6 0.91 7 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 14 18 19 hydrophobe 6 11 12 13 15 16 17 rings 6 4 7 8 9 11 12 rings 20 1 0 1 0 0 0 0 1 1