10130882 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 17 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 9 9 10 11 11 11 12 13 13 14 14 15 16 15 8 6 11 20 8 10 21 6 7 8 9 17 18 10 13 12 19 14 12 22 23 24 15 25 16 26 16 27 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 5 6 7 8 9 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 -3.9361 2.2259 2.934 -0.1169 0.8868 1.4818 -0.6237 1.1358 1.4868 -1.148 3.2866 2.575 -1.4704 -2.5052 -2.8499 -3.3624 1.2743 1.0244 1.0178 3.3011 -0.2661 3.0838 4.3656 2.9639 -1.068 -2.8975 -4.4368 2.2318 -2.1215 0.7405 -2.1926 -0.0333 0.5703 0.0294 -1.5688 0.5503 -1.2617 1.636 1.3314 1.1247 -1.5161 0.8944 -0.415 -0.0856 1.5407 0.3486 1.1196 -3.1945 2.6765 1.5518 1.7646 2.1328 -2.5264 -0.5846 -0.0649 0.0754 -1.1773 0.0467 0.0058 -1.2861 -0.0048 0.0459 1.2583 0.0187 -0.0713 1.2138 -0.0303 0.0156 -0.034 -0.0115 -2.1411 -1.5204 2.2178 -2.0495 0.0694 -0.3513 0.0977 2.13 -0.046 0.0342 -0.0142 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009A95C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.613 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 228 18335985259591208649 10498660 4 18410855469209363037 10608611 8 18411978044642265217 11725454 13 16771226384986332800 12173636 292 18050563246933301356 12423570 1 10936678996112885264 12491281 212 18260554462615941640 12932764 1 18060420239826982231 13132413 78 17622162360942682456 13140716 1 18336263423496242115 13380535 21 18411426098368520139 13464514 151 18201449025601689664 13538477 17 17679575911665717930 13693222 7 18335417941930217605 13764800 53 18409175432632066017 14614273 12 18261662762115999173 14897335 6 18410288091064921117 15219456 202 18412823573188971347 15490181 7 18057876038397289586 15775835 57 18413394228440328609 16945 1 18265894855180134787 17357990 137 17749674107490403772 1813 80 17023729123579469130 18186145 218 18060150846192478576 18981168 100 18042391465808740629 20510252 161 18198065991484275281 20511035 2 18411135805681954727 20525323 117 18335131046757403351 21501502 16 18411132515852842579 2334 1 18410292514828592299 23402539 116 18125711529190536956 23419403 2 17117715226591361674 23493267 7 17822583784015608018 23559900 14 18201730587395728780 25 1 18131361786191116441 2748010 2 18409453565997704087 276578 36 18410581677453761168 305870 269 18408036312457131450 3071541 158 18120655725744812342 350125 39 18337959982822646123 53812653 166 18271527588682193256 7364860 26 18270681961383043694 77492 1 17459461324568705384 81228 2 17335053945981266018 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.31 5.84 2.32 0.98 2.31 0.47 -0.01 -3.27 -0.16 0.42 0.1 -0.76 -0.29 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 686.13 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.9 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.18 10 0.12 11 0.41 12 -0.29 13 -0.15 14 -0.15 15 0.18 16 -0.15 19 0.15 2 -0.57 20 0.36 21 0.37 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.9 4 -0.55 5 0.34 6 0.27 7 -0.14 8 0.57 9 -0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 5 4 5 7 8 10 rings 6 3 5 6 9 11 12 rings 6 7 10 13 14 15 16 rings 16 1 0 1 0 0 0 0 1 2