63353479 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 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 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 8 8 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 7 9 9 10 10 26 27 5 6 7 18 6 19 20 21 22 8 10 23 11 12 24 25 13 14 15 28 16 29 17 30 17 31 32 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 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 0.9513 0.7208 2.4819 2.9489 2.3346 3.4582 2.1715 2.7266 0.2903 1.9481 -1.0846 -2.1558 -2.2823 -3.0314 -3.2844 -4.0334 -4.16 3.5918 2.55 1.3481 3.2178 4.4283 3.7119 -1.0377 -1.3372 3.1461 1.9027 -1.6101 -2.9433 -3.3834 -4.7149 -4.9403 -0.3328 1.9684 3.0326 -1.6129 -2.882 -2.2336 -0.3415 0.7499 0.8374 1.8892 0.8867 0.2595 -1.1291 1.0616 -1.7155 0.4754 -0.9132 -1.7216 -3.7993 -2.85 -1.7807 -2.7153 0.7164 0.3887 1.9312 2.8964 3.863 -1.7668 2.1447 -2.7966 1.0998 -1.3696 -0.8665 -0.1889 1.0096 -0.3567 0.1566 0.9109 -0.2906 0.3459 -0.7798 0.3661 -1.4151 -0.5884 -0.5469 0.1434 0.2262 0.9165 0.9579 -1.2273 -0.3782 0.6035 1.8653 0.882 0.7958 -2.3927 -1.6399 1.7617 1.0259 -1.1148 0.1223 0.2579 1.4867 1.5598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03C6B28700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 50.1147 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.508 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18266744773510426089 1100329 8 15815369924318895861 117890 22 18333740130109920467 12202030 40 17894621522430302014 12251169 10 18343584040438077575 12506688 2 18263643966020926550 12553582 1 18268706109023438198 12633257 1 18199762353574408921 12670546 177 9799398976635398177 12714826 92 17825109207690345374 12892183 10 18339654455106298177 13296908 3 17967247585713043911 13533116 47 18411140264564727339 13583140 156 18270960249836938085 14022347 108 17767985142110677854 14178342 30 18047753981696766395 14252887 29 18041001799286338361 14289901 80 18200029676538927209 14466204 15 17765154969401659817 14790565 3 18265898154364468764 14866123 147 16467275908634956915 15375462 189 18408888399762043222 15527383 91 18410015407480057457 17041 49 18271531883681085737 17804303 29 18336838476672654783 1813 80 16950573168316186557 18785283 64 18263358252481473416 19049666 15 18262508200463487421 19078846 21 18199761245066865700 201361 129 18200315557862452704 20281475 54 18187652387950398711 20291156 8 18189337870461727058 20361792 2 16371005265109567069 20442098 301 18341610451447401271 20645477 70 18263062427448977159 21065199 12 18410015472511390977 22445834 79 18340770437553885071 2255824 54 18263372536967310412 23503958 25 13110425480275917355 23559900 14 18261109677570763333 238078 22 18192442861808763126 3082319 5 11169906204258624231 31174 14 18410854369248744788 33824 294 18265328602296772551 3797600 57 17201086047754412771 458136 41 18264213689338370268 5104073 3 18340498828676229699 5902787 121 18263074423408763410 6049 1 18114454587438189701 7097593 13 18341898502092602641 7364860 26 18413107290291532694 7615 1 17274241950934769157 81228 2 17264681422791173996 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.91 7.51 2.94 1.08 4.33 0.03 0.05 -3.07 -2.54 -3.08 -0.77 0.22 0.16 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 719.35 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 12 14 21 25 5 3 29 28 19 6 16 27 7 2 23 15 26 11 4 8 20 9 18 24 10 22 13 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.62 10 0.41 11 0.29 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.1 19 0.1 2 -0.62 20 0.1 21 0.1 22 0.1 23 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 4 -0.07 5 -0.2 6 -0.2 7 0.28 8 -0.15 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 donor 3 1 2 9 cation 3 2 3 10 cation 6 1 2 7 8 9 10 rings 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 3