122324 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 8 8 8 7 6 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 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 5 6 12 35 14 37 11 31 32 7 10 21 9 11 22 8 23 24 9 12 13 16 17 25 26 14 15 27 15 28 18 29 19 30 20 33 20 34 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 5 1 7 10 21 1 1 6 1 11 9 22 2 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 -0.7087 2.1612 4.7797 -0.3472 -0.9806 0.5657 -0.0325 1.3977 1.6923 -2.4295 0.7726 2.4371 3.0345 3.7649 4.0629 -3.1091 -3.0883 -4.4452 -4.4244 -5.1028 -0.8165 0.4878 -0.1751 -0.2483 1.689 0.8583 3.2978 5.0932 -2.6069 -2.5804 -0.2256 -1.2099 -4.9734 -4.936 3.0018 -6.1429 5.6286 1.3208 -2.752 -1.9438 4.0378 0.0089 1.8243 -0.9726 -0.5248 0.8251 -0.3374 3.134 -1.4495 1.2053 -1.0495 0.2752 -1.2002 0.206 -1.5192 -0.1129 -0.9755 0.0179 2.0315 -1.9743 -1.0229 3.6416 2.9361 2.228 0.6001 -1.6316 0.8707 4.8706 3.5956 -2.1914 0.3079 -3.2352 -1.2245 -1.487 0.004 0.5139 0.2404 0.1153 -0.4981 -0.4323 0.195 0.0397 -0.2322 -0.2349 0.3266 0.2122 -0.3854 0.0798 -0.2248 -1.0957 0.8686 -0.8533 1.1111 0.2501 -1.585 -1.5085 -0.2279 1.2703 0.011 1.4021 -0.6402 -0.3433 -1.9576 1.562 0.6898 0.4303 -1.5232 1.9718 0.5945 0.4394 0.1112 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001DDD400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 53.2515 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.624 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18337672031051051356 11471102 20 18334857259439888742 11578080 2 17844502505651318193 12107183 9 17693948397305160331 12236239 1 18202567302421597339 12553582 1 18411412908286785174 13009979 54 17917162666509844657 13134695 92 18337953492905886325 13140716 1 17977100485366378496 13533116 47 18266742583673515787 13544653 18 18333171656553736661 138480 1 18339079405560792273 13862211 1 18335416851214778922 13965767 371 17339597828539046529 14178342 30 17975963273153793490 14787075 74 18260552255440386914 14790565 3 17905051700544621860 15042514 8 18050851018242286456 15196674 1 18409167688447250436 15375462 189 18411419518341479075 17357779 13 17967799570810313245 1813 80 18271255953438511351 18222031 100 18342164579432488543 18785283 64 17827642765980692085 200 152 18408038498453183638 20645477 70 18114457963313918007 20671657 1 18124879207700063797 21041028 32 18409733919771776437 21250096 35 18410571786291777911 21267235 1 18410301293557460358 21478907 32 18265612083138897644 21641784 216 17968676938250862916 221490 88 18119250816235965859 2255824 54 18195811992578866453 22950370 63 18412269423634303422 23402539 116 18342172237311633038 23558518 356 17901395493721532026 23559900 14 18266732662172156411 23598291 2 17915453011775362037 2871803 45 18186516583907253286 3091708 16 9066556952760890656 314194 84 18409451418424658099 345986 75 18263351512880701450 352729 6 17692807086649483652 46194498 28 17386563708247917535 474 4 17979913040621779785 5104073 3 18410573967982262281 602551 16 15984815003966306423 6443956 14 18408884061586786965 7164475 11 18337113341911163108 7364860 26 18196368336740698045 7471813 234 18059283370758587373 83771 10 18409446972890341919 84936 182 17626387088381006073 9981440 41 17116622797333586761 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389 9.23 3.04 0.87 5.18 2.91 0.01 -5.58 -0.47 -2.08 -0.25 0.72 -0.11 -0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 847.046 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 210.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 8 7 2 4 6 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.14 11 0.27 12 0.08 13 -0.15 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.36 32 0.36 33 0.15 34 0.15 35 0.45 36 0.15 37 0.45 4 -0.99 5 0.42 6 0.42 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 cation 1 4 donor 6 1 5 6 7 8 9 rings 6 10 16 17 18 19 20 rings 6 8 9 12 13 14 15 rings 20 2 2 0 0 0 0 0 1 19