246614 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 8 8 8 6 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 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 10 11 11 11 12 14 14 15 15 16 16 17 17 18 18 18 19 20 20 20 13 18 7 13 5 6 7 8 11 9 13 10 12 21 12 22 14 15 23 24 25 26 16 27 17 28 19 29 19 30 20 31 32 33 34 35 36 1 1 2 2 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 2.5258 -0.9469 1.0485 0.2911 0.1367 1.4672 -0.8622 1.2115 2.5419 -1.8583 -1.1388 2.4142 1.6354 -1.7576 -2.9147 -2.7131 -3.8703 2.7777 -3.7695 3.7812 1.1295 3.4975 -1.9385 -1.0371 -1.4385 3.2519 -0.9523 -3.0161 -2.6349 -4.6931 1.8412 3.1778 -4.5135 3.9976 4.7161 3.4014 1.5227 -0.6821 1.3222 -1.2338 -2.5312 -0.5339 -0.5648 -3.1591 -1.162 0.1993 -3.2905 -2.4746 0.8382 0.3272 0.8039 1.0598 1.5364 2.8864 1.6643 3.4717 -4.1812 -0.6634 -2.8408 -4.3326 -3.3118 -2.9649 -0.1263 0.7197 1.1599 2.0075 3.4531 2.9285 2.2347 4.5156 2.902 3.4187 -0.1732 2.21 1.5808 0.3037 -0.1348 0.144 0.9784 -0.7644 -0.4854 0.2446 0.0381 -0.9395 0.6063 -1.1409 0.9258 -1.8451 0.2215 0.1823 -1.1639 -0.7882 -1.1247 -0.6251 -0.5588 -0.285 1.091 -1.4269 -1.7106 2.0045 -2.9237 0.7514 0.1355 1.2013 -1.7122 -0.545 -0.7658 -1.8137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003C35600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 65.3738 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.299 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18052846884970403857 105312 117 18194409007774726588 10871710 139 17179412586264763220 11221954 11 18113610192557296581 116883 192 16395771364798156015 11725454 13 17170080739184952647 12173636 292 18054512675119619528 12788726 201 17541077093493564682 13134695 92 17392728424615094154 13149001 5 18269573683780011318 13583140 156 17821441357364994906 13911987 19 18049185284044288094 14115302 16 17058909071498532199 14142880 1 17755007928243087149 14250199 8 18268144267166323773 14251751 93 18049161365639876012 14614273 12 17980771754860307938 14713325 29 17902518417337286224 14817 1 16039354212229604987 14910302 57 17191541269530628492 15210252 30 17466235132466829148 16945 1 18121495761207766251 1813 80 17413037486859620958 18785283 64 18336561433690899369 19786989 88 18409160004946014649 19930381 70 18411139147520016717 21330990 113 17766001975437902867 21524375 3 18190165966015753648 21639500 275 18339359648018370071 2255824 54 18270111297562623543 22907989 373 17762611098604652260 23175994 123 18048892796454301534 232386 152 15624222327537804391 23402539 116 17696471780617470710 23419403 2 17827963634254517289 23526113 38 17972331615737351875 23598291 2 17413593848586059953 238 59 18264471919819745285 25 1 18339082570914220510 2748010 2 18339089275389909226 3060560 45 18123737674128257143 350125 39 18267592479795903378 474 4 18411692162907964881 57527573 199 16166598073446944092 59554788 191 18341885316812757062 6287921 2 18335148578856494045 77492 1 17129856111316060059 7832392 63 17548696279630310217 81228 2 16971670898183112634 84936 182 18060410318141734488 9862522 239 18118396483016852484 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 393.98 5.85 4.16 1.44 2.6 0.18 0.16 -5.47 -1.71 -4.39 -0.97 0.77 -0.21 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 848.579 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 217.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 7 4 3 2 5 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 27 1 -0.43 10 0.09 11 0.14 12 -0.15 13 0.63 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 -0.15 2 -0.57 21 0.15 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 33 0.15 4 0.09 5 -0.14 6 0.09 7 0.4 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 2 acceptor 1 3 acceptor 6 10 14 15 16 17 19 rings 6 4 5 6 8 9 12 rings 20 0 0 0 0 0 0 0 1 1