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-6.5423 -4.9681 -2.6564 -7.2387 -9.6668 -9.3408 -10.4607 2.8635 0.6804 -1.5158 0.344 0.828 0.3766 -1.2538 -1.0018 0.3772 -1.5596 -0.4988 -1.509 -0.6054 1.3 0.7736 0.5253 -0.4529 1.1346 -1.1271 1.1983 -0.7407 1.1824 -0.6602 0.6058 -1.3334 2.5012 -0.7377 -1.6945 -2.6079 -2.5809 2.368 1.4617 -0.4359 -2.0861 -1.2662 2.1778 -1.2832 1.6322 1.1856 -2.32 3.2976 -2.1772 -1.9111 -2.6238 -1.2487 0.2141 0.0131 0.0206 -0.902 0.1096 0.1301 0.1649 -0.0885 -0.0411 -0.0608 0.0007 -0.148 -0.1574 -0.0491 -0.1088 0.1743 0.0509 0.1767 -0.2207 -0.3869 0.7325 0.1447 0.1686 -0.3897 0.7298 0.2262 -0.3486 -0.1552 -0.083 -0.184 -0.0107 -0.115 -0.7621 -0.7484 0.7906 -0.8471 1.1798 0.1267 -0.8454 1.169 0.2806 0.5909 0.9091 -0.6965 -0.5391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039BED4A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 64.9845 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.775 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18050851018178716578 10299344 5 17988926669188816091 10391435 84 18261951959053641594 10595046 47 18336549314063290824 106641 1 16988561320561906467 11135609 99 18199749310165374255 11315181 36 18413673509327158713 11524674 6 16487253278928253695 11672396 167 18192426378057181450 12166972 35 17967819349583662684 12202916 173 18411140242784526799 12516196 113 18342737420906602161 12643181 29 18113621214234584755 12838862 33 18337093640722044419 13631057 29 18411138000273034761 13673619 4 17917990572616571889 13685833 64 18413389847985097945 13885169 127 18409729535317113989 14118638 360 15864341407594547233 14123256 10 18410856559998537682 14150022 121 16773526473544816217 14251764 46 17458063763669644707 14251920 17 18340769330692447996 14344974 52 13767935658763497135 1454969 45 18342458144742007598 14856354 85 15913325809994850836 150020 25 18333447642609858692 15183329 4 15574714690103301909 15247644 1 16988844977646444054 15510794 2 18060141994692130350 155225 1 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439807 62 18411419514447548992 5219985 9 18131913767289012377 5385378 56 10015597098545142301 54039377 194 18412824716562934399 59521270 166 18040713633193698967 59682541 35 17918270969703826514 5969126 39 18411976941004969133 6081469 158 17603581915977047190 6201320 215 15286177503332008445 6677587 24 14859722929096737389 67123 10 18410292518791139902 9663363 56 18342734118240028357 9953998 17 12319735882806585677 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 31.3 2.14 0.69 4.56 1.03 -0.01 -15.72 4.42 0.63 -0.12 0.45 -0.01 0.39 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1195.239 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 24 32 22 31 19 5 16 25 27 15 21 18 35 26 23 33 20 10 28 13 30 8 12 2 17 9 34 7 11 29 6 14 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.08 10 -0.15 11 0.05 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.05 17 0.71 18 0.17 19 0.14 2 -0.28 20 -0.15 21 -0.15 22 0.44 23 0.12 24 -0.15 25 -0.15 26 -0.11 27 0.57 28 0.06 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 5 -0.49 6 -0.57 7 -0.55 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 18 22 26 rings 5 2 8 9 10 11 rings 6 16 20 21 23 24 25 rings 6 8 9 12 13 14 15 rings 28 0 0 0 0 0 0 0 1 9