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2.3869 -0.8237 -1.4568 -2.4842 -2.8306 -3.342 -1.0551 1.8571 -1.1992 -1.6618 -1.8061 -2.0373 1.1382 0.9632 0.8286 0.3439 0.6253 0.4784 0.0123 0.1688 -2.5193 2.2552 -1.4387 1.6368 3.4198 -1.7132 0.7232 2.3113 0.5317 3.3665 2.0317 0.5207 1.2145 1.9363 2.8837 -0.7497 0.0138 -0.3663 3.06 3.0048 -1.1239 -2.9181 -3.486 3.0964 -1.04 -2.0995 1.8229 -2.5129 0.9369 0.8542 1.3783 0.6625 0.324 0.2198 0.6975 -0.2123 -2.6268 -1.8927 -3.5284 2.6554 -1.6487 -2.1249 1.2237 2.3745 0.8057 3.0847 4.2048 3.8526 -3.167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CACD800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 180.6089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 91.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10258939 38 17846206727204893747 10439779 11 18334306344359825728 12422481 6 18200304400175279476 12788726 201 17176622678867668612 14068700 675 18411128109659197241 19315092 285 18336256912647652573 20764821 26 17751654156049323524 24771293 8 18335133168750998664 3388396 114 18265065789491656965 4066623 53 17603861200219750599 4756261 7 18058147558114451880 6086070 43 17968647221123727613 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 926.9 17.02 6.84 4.1 27.6 8.5 2.51 -15.81 -0.14 -0.14 3.12 -2.97 -1.07 -7.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1955.063 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 520.6 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 10 34 28 8 13 17 15 7 6 35 37 23 25 32 26 18 12 5 27 33 31 24 11 16 14 19 38 2 3 29 9 36 30 21 20 22 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 55 1 -0.18 10 -0.57 11 -0.48 12 -0.55 14 0.3 15 0.12 16 0.34 17 0.28 18 0.57 2 -0.56 21 -0.14 22 0.57 23 0.06 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.18 29 0.08 3 -0.68 30 0.57 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 0.12 36 0.08 37 -0.15 38 -0.14 39 0.28 4 -0.57 40 -0.15 41 0.14 42 -0.15 43 0.28 44 0.28 45 0.06 48 0.66 5 -0.36 6 -0.57 63 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.37 7 -0.36 70 0.15 71 0.15 75 0.15 78 0.15 8 -0.36 9 -0.65 91 0.5 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 18 1 10 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 19 20 hydrophobe 3 44 46 47 hydrophobe 3 9 10 48 anion 6 15 21 25 26 27 28 rings 6 24 29 31 32 33 34 rings 6 35 36 37 38 40 42 rings 7 2 11 15 16 18 21 22 rings 48 2 2 0 0 0 0 0 1 6