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2019.06.18 100.3952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 17979920411360854585 10074138 170 18125704915200052514 102385 1 17834958564112029789 10940486 97 18046068430598545020 1100329 8 18193276523113046669 11014199 57 17761487398248344950 11135926 11 18410568467010208165 11297750 10 17541669313960188781 11578080 2 16590255391248723965 11719270 70 18410854348111615761 13140716 1 18339365296528709305 13540713 4 17900261897740223533 13757389 114 18195253432361596670 14028597 1 17703517588645906233 14790565 3 18411136944101268320 14866123 147 18196648712417199766 15927050 60 18341895229460386262 15968369 26 18115045043085075199 16090146 7 18198930126162045720 16728300 4 17751618993262256914 18393751 57 18411415115899722090 20028762 73 18342736368734547479 21033648 29 18200584920894427712 21583282 1 17169844507336502428 21703447 108 17975130938377816619 22223350 30 17768250463499305569 22311459 1 18412263918235900753 22956985 138 17905048054027184078 23559900 14 17617653259657631395 3178227 256 18338809995743179233 3383291 50 18411976996992115666 3411729 13 18341615858958627531 3418910 222 17403180292931476170 350125 39 18410574006711606241 4093350 32 16988007085535024485 4461854 278 18194419990053848283 5171179 24 17834401111879855339 5265222 85 18268998746805117996 5385378 56 18270126712664472609 5912855 24 17832708246704977276 6669772 16 18272092677957051054 6679774 75 18337655469515520306 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 713.06 13.72 8.54 1.19 3.72 21.46 -0.2 -13.96 6.6 -4.29 -2.27 -0.54 -0.15 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1540.657 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 393 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 49 62 11 51 47 60 71 64 48 30 14 37 45 15 29 20 35 40 39 55 58 61 42 53 65 67 46 50 17 21 18 26 28 63 59 31 13 23 36 22 7 43 24 52 69 44 32 54 70 41 34 8 3 6 68 27 56 66 25 38 12 72 16 5 10 19 9 4 57 33 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.18 13 -0.19 14 -0.18 15 0.3 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.06 33 -0.04 34 0.11 35 0.28 36 0.18 37 0.18 4 -0.02 42 0.1 5 -0.81 51 0.1 52 0.1 53 0.1 54 0.1 58 0.15 6 -0.66 62 0.15 63 0.15 64 0.37 65 0.4 7 0.05 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 7 cation 1 8 donor 1 9 acceptor 5 4 9 32 33 34 rings 5 7 14 21 23 24 rings 6 23 24 27 29 30 31 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings 37 1 1 0 0 0 0 0 1 2