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Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0060750000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 199.0433 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 62.792 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17111829489450914938 10190108 129 17976294470776908219 10863032 1 18129679550718008717 10930396 42 17471540280523909138 10948715 1 17980200012892885268 1100329 8 18050010987089818849 11115154 58 17264075673267752733 11135609 12 18335693889268460755 11421498 54 16914566460345960363 11488393 25 18260551147254799394 11578080 2 17968365789276499733 11991303 11 17467353757004851868 12107183 9 18125732188753442241 12293681 4 16393794022164253510 12553582 1 17907590129068328654 12633257 1 18056493750902840179 12788726 201 17632027390343050513 13009979 54 17987521398865761442 131258 43 18198909120068091742 13140716 1 17981035633034208123 13224815 77 18264203785164657309 13757389 114 17331697747431303830 13911987 19 17903078077156258037 140371 6 17762898762676858622 14068700 675 17771029771634537943 14223421 5 18410291445503217469 144659 178 18337670789737639386 14713325 29 16611382962301158416 14784336 7 18265071163038570158 14787075 74 17695066991388170909 14790565 3 17908711975000953225 14844126 61 17326052854554798106 14863182 85 17901114327877140655 14955137 171 18338503206429101216 15219462 58 18190203302567098697 15927050 60 17906168813591168950 16945 1 17915469512750049484 17349148 13 13263216948865843909 1813 80 17980484460329700302 19319366 153 18124872619125429575 19591789 44 17908422807120097767 20600515 1 17539370312139389586 20775438 99 17831252299962597117 20775530 9 18264478490962498139 21033648 29 17692813005452138577 21033650 10 15792002338817123935 21120745 212 17979643338624992894 21133410 32 16229189082691672306 21421861 104 18340497737322006403 21796203 349 17760973620706246138 22956985 138 18336815438632142146 23559900 14 18337941299736273835 2818148 4 18266470818694338025 3380486 77 17693673523329342057 3383291 50 18267305525289931096 3737641 26 18266477553731254651 392239 28 17982181307218258585 404807 78 16960118286809700379 4058900 60 18122078747199694532 4280585 95 17973711486004022626 4409770 3 17253426799756293932 4461854 278 17253451496135771011 463206 1 17972327213195919987 59755656 520 17832978726449742748 613672 6 18048856521113780726 6442390 28 17904762533048232212 6669772 16 18052818332834733348 70251023 43 18261673675723201219 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671.25 8.18 6.25 1.58 7.6 3.51 -0.03 5.72 -0.23 -9.5 1.67 0.34 -0.17 -1.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1499.761 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 353.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.07.16 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.36 12 0.27 16 -0.14 17 0.14 18 0.28 19 0.27 2 -0.56 20 -0.14 21 0.08 22 0.37 24 -0.19 26 -0.15 27 0.08 28 -0.2 29 -0.2 3 -0.68 30 0.28 31 -0.15 4 -0.53 5 -0.81 52 0.1 56 0.15 57 0.4 58 0.1 59 0.1 60 0.1 61 0.1 65 0.15 7 0.14 75 0.45 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 cation 4 23 32 33 34 hydrophobe 5 1 7 9 16 21 rings 6 16 20 21 26 27 31 rings 6 5 6 7 12 15 19 rings 6 6 7 12 16 17 20 rings 8 6 7 8 9 10 11 13 14 rings 34 7 6 1 0 0 0 0 1 3