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TK OpenEye Scientific Software 2019.06.18 108.8326 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.147 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18124036719926535961 10670039 82 18261396624989916988 10906281 52 18120931712550131049 10940486 97 18056482983399334223 11049842 53 17691951683941472194 11093857 51 17618472425458048736 11315621 246 18270964660568131574 11477941 20 18268429225651226988 11513181 2 18196087733853280862 11763715 3 18192164904331094838 12788726 201 18261108573547884258 13690498 29 18340210781993834606 13757389 114 18413390938891096911 13911987 19 18191287318264289437 14114211 68 17621879786528931497 14415361 349 17771896392934764823 14790565 3 17976816485266116937 15001296 14 18333447647470114352 15064981 113 18124018041082540150 15198563 99 18340204218803674950 15297060 5 17982735168989772288 15684970 41 17903660800780959435 15705408 1 17687171402630968373 15876981 60 18262521523631284406 16087824 20 18336266761661874353 19304144 158 18272646892753522044 19319366 153 17677321698587016771 20101258 96 18191874646041002723 20511986 3 17604138247000762804 21033650 10 18188789262189805010 21796203 349 17901418837328151299 23576562 1 18121770897704675551 255183 451 17765711717348777551 4394409 98 17620206334538101574 497634 4 17917445245198432410 550186 7 18342456984958257439 6058803 2 17752188518431300714 6201320 215 18410005556007307488 6608658 132 18335131020855867374 6700243 42 18200323224917179038 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 713.06 13.78 8.13 1.62 29.46 4.83 0.31 -0.34 -4.5 -14.65 -4.76 1.14 -1.31 0.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1540.66 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 46 45 78 33 30 13 71 80 54 28 77 50 79 3 48 60 72 69 59 7 22 61 12 70 63 76 47 5 58 17 32 56 57 29 20 39 26 86 68 14 64 15 21 25 73 49 41 62 83 42 75 81 8 51 40 66 19 52 24 37 36 18 27 74 9 65 16 67 11 38 10 82 85 44 43 31 4 55 34 23 84 53 6 35 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.18 11 0.27 12 -0.19 13 -0.18 14 0.45 15 0.37 18 -0.2 19 -0.2 2 -0.57 20 -0.33 21 0.3 22 0.3 24 0.28 25 -0.15 26 -0.15 27 0.26 28 -0.15 29 0.69 3 -0.36 30 -0.15 31 0.08 32 0.06 33 0.28 34 -0.04 35 0.11 36 0.18 37 0.18 4 -0.02 40 0.1 48 0.1 49 0.1 5 -0.81 50 0.1 51 0.1 58 0.15 6 0.05 62 0.15 63 0.15 64 0.4 65 0.37 7 -0.66 8 -0.49 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 cation 1 8 donor 1 9 acceptor 5 4 9 32 34 35 rings 5 6 13 20 23 25 rings 6 23 25 26 28 30 31 rings 6 5 10 11 13 14 20 rings 6 7 10 16 17 21 22 rings 37 1 1 0 0 0 0 0 1 2