54696642 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 16 8 8 8 7 7 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 11 11 12 13 13 15 15 16 16 17 17 18 19 20 20 20 8 10 12 28 17 20 14 10 11 21 9 14 22 9 10 9 12 15 16 13 14 23 18 24 19 25 18 19 26 27 29 30 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 2 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 -1.7713 -4.8687 5.9431 -4.7217 0.8296 -2.7198 -0.7119 -2.8226 -2.0784 -0.4314 2.1488 -4.2367 -4.8682 -4.1066 3.2762 2.2966 4.6989 4.5512 3.5716 6.0213 0.8922 -2.1478 -5.9509 3.1756 1.4548 5.4257 3.6148 -5.8283 7.0836 5.5845 5.5861 -2.0848 -1.9725 0.7555 2.7952 -1.5124 1.6467 0.2826 -0.742 0.4197 -1.0037 -0.9273 -0.7545 0.4302 1.7304 -1.7488 0.4597 0.2038 -1.1833 1.0252 2.1803 -2.5293 2.4849 0.4979 -2.831 1.1412 -1.8282 2.1091 -1.812 2.4456 2.6069 2.6075 0.0003 0.0023 0.0017 -0.0011 -0.0009 -0.0007 -0.0008 0.0004 -0.0004 -0.0006 -0.0016 0.0011 0.001 -0.0003 -0.0012 -0.0013 0.0003 -0.0001 -0.0002 0.0022 -0.0011 -0.0015 0.0017 -0.0013 -0.0015 0.0004 0.0001 0.0028 0.0032 0.9115 -0.9076 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03429AC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18336264553093661621 10411042 1 17762338411590796047 10595046 47 18410290337048253046 11578080 2 13900255186853824273 12107183 9 17831574284611881050 12236239 1 18187080668021944322 12390115 104 18200046057634079217 12596602 18 17530960310886163520 12916748 109 18410016558879718730 13073987 5 18334575737245262570 13167823 11 18409727344034616354 13785724 45 17834109741916433514 14341114 176 18409737243991749210 14528608 73 18412265047473786702 15196674 1 18410855438917127874 15778101 99 18340773645942181153 17844677 252 18411990139096038890 17959699 21 18411699881185384848 200 152 18060419127108848675 20281389 69 18261392217440913184 20645477 56 18410011048088219491 20645477 70 17274554139708300222 21065198 48 18333726905926552706 21236236 1 18412825781524834851 21267235 1 18410301319200644054 21421861 104 17750502989477217402 23272321 79 18409730685655835484 23402539 116 18412538808436234111 23402655 69 18342736312973597966 23557571 272 18272377493969450430 23559900 14 18127129658762662542 245318 6 17099481295382794060 2916195 48 18341326786358993240 3004659 81 18337393747778652874 34797466 226 17917720105714361004 350125 39 18412828006244216745 3545911 37 18412266159875707782 4073 2 18113625607606171010 4214541 1 18410575059056824935 441001 317 18409448089755860235 474 4 17749393715019212942 5104073 3 18261111837786287474 542803 24 18201719548369422106 633830 44 18338792308461218622 77779 3 18410856533896645378 90127 26 18335713714853316618 9709674 26 18411707568845314719 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 382.89 14.12 2.45 0.59 7.92 0.66 0 6.15 0.01 -1.15 0 0.02 -0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 826.008 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.8 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 6 12 7 8 9 14 15 10 11 2 5 4 13 16 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.08 10 0.46 11 0.1 12 0.12 13 -0.14 14 0.62 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.53 20 0.28 21 0.4 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 3 -0.36 4 -0.57 5 -0.58 6 -0.49 7 -0.57 8 -0.01 9 0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 3 5 7 10 cation 5 1 7 8 9 10 rings 6 11 15 16 17 18 19 rings 6 6 8 9 12 13 14 rings 20 0 0 0 0 0 0 0 1 26