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-2.1553 -1.4833 1.4578 2.1521 1.4983 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0358C10700000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.9575 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.867 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18412260637354750768 106641 1 17275384326721397930 11315181 36 16443362965587087112 11497681 19 18341894134205730301 12236239 1 15769492032813964152 12539745 222 17632302272766183185 12616971 3 15626214715374294304 13540713 5 17242714404734362673 1361 4 18340207397233012479 13631057 29 18409448077266558417 13668630 136 17988931037576835518 13673619 4 18130788988552886417 13782708 43 18413109433279967971 14068700 675 18259704519349498293 14294032 229 17460025190158049757 14556957 393 16805614642438033253 15183329 4 14779556652189439474 15198563 99 17894621544902678189 15461852 350 18334581226550758854 17686467 74 18335140950577890113 18335252 98 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Scientific Software 2019.06.18 329.9 Conformer RMSD 7 2012.01.18 1.2 Diverse Conformer ID List 6 2012.02.08 1 7 52 39 53 69 70 47 12 54 55 60 4 19 45 57 66 13 30 8 31 74 62 59 40 64 50 6 29 44 68 48 49 46 21 42 22 63 76 24 61 36 32 5 25 71 72 73 9 75 65 18 38 51 28 10 41 33 43 35 56 15 37 11 23 17 27 58 16 14 26 34 2 67 3 20 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.33 12 0.23 15 0.1 16 0.12 17 0.09 18 0.13 19 -0.01 2 1.2 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.11 3 -0.57 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.52 7 -0.52 8 -0.48 9 0.91 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 10 13 14 hydrophobe 4 1 10 11 12 hydrophobe 6 15 17 18 21 22 23 rings 6 16 19 24 25 26 27 rings 29 0 0 0 0 0 0 0 1 1