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-0.4537 0.0962 -0.225 -0.068 0.877 1.4817 -0.0659 0.3653 -0.5128 -1.8451 -2.3212 -0.6307 1.1262 -1.0506 -0.2988 0.5507 0.7207 -0.7115 -0.8145 1.766 1.4429 2.1255 -2.0145 -0.9885 -0.737 -0.5741 0.4522 -0.7098 0.2888 -0.8075 -0.1825 0.9596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 004053B900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.7069 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18410576150401375254 10411042 1 17906735053136695723 10675989 125 17618223902129913417 11135609 187 18268990882873025641 12013929 94 18411983552136011193 12107183 9 18191297183957324338 12293681 160 17917989438887357841 12539745 222 16515972583661879011 12788726 201 18336822117163875970 13150687 139 18338238141699528254 13540713 4 18269294399004876654 13911987 19 18340204090261013113 13947934 56 18410011070829210796 14190465 44 18341316860900861544 14713325 29 18334858355311047211 14765038 42 17987530234594664745 14767858 380 18201709614358558165 14931854 50 18197188461900716351 15131766 46 15142969546083936676 15276724 80 18126289885524172508 15297060 5 18343866601952018825 15439362 3 18123754145011105108 16993438 75 18408326614314712019 17138139 8 17844217715565743109 17980427 23 17531258282610757565 19427546 20 18336548316945082254 20554085 129 17916849237430197682 20609170 92 18272663337830196318 20642791 105 18338519745678264288 21236236 1 18412263973262645967 21267235 1 18267595783464459078 21360443 126 18408600345137878917 23576562 1 18189630487454373756 25147074 1 18041827468437284426 25223398 141 18337674229673666184 283562 15 18341335581914523466 350125 39 18269561696931813794 4058900 60 18122908634082378073 4258327 124 18115041778567195020 4409770 3 18340205288872983963 5080951 261 16343129347122273158 5171179 24 17772457143948754617 5283173 99 18340201989683550570 59755656 520 18335697213472713108 6036956 94 17684660114058560044 6327066 14 18336544928126539909 6898599 12 18337961220005726196 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 589.82 17.08 5.04 1.03 24.24 3.07 -0.18 -14.04 3.13 -10.05 0.23 -1.19 -0.07 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1280.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 324.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 12 10 6 19 24 25 22 17 23 8 16 21 1 11 7 20 4 15 13 18 14 9 5 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.56 10 0.3 11 0.09 13 0.54 14 0.14 15 -0.14 16 -0.15 17 0.31 18 -0.15 19 -0.15 2 -0.57 20 0.31 21 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.73 40 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 6 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 3 14 22 23 hydrophobe 5 1 6 7 8 9 rings 6 12 15 16 17 19 21 rings 6 24 25 26 27 28 29 rings 6 5 11 12 17 18 20 rings 30 1 0 1 0 0 0 0 1 2