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-0.9001 -0.297 -2.0642 -0.0944 0.8952 -0.1293 -1.065 -2.114 -0.3387 -1.2902 0.3163 1.0649 -0.4456 0.4177 1.3775 -0.4937 2.1077 1.2564 0.4684 -1.9496 0.709 -2.9395 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0426C8C000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 101.1879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.923 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16805042908611826141 10483366 6 18412826872051285616 10554248 39 18262785273136234246 10675989 125 18265901263810196650 10816530 90 18335696166081467800 10835480 77 18200312242896767144 10906281 52 18129676213465012466 11115154 58 16845574189078438969 11607047 141 15214690486861947449 11621639 179 18188757367415226789 12838862 33 18412539938920325512 13383668 254 14851883720343488079 13540713 4 17984975144578994570 13627175 23 18201445757880781169 13668630 136 13973959896316858415 13690498 29 18055915639225280303 13782708 43 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11815893470759479202 474 4 18341037529407898995 484989 97 18270958072721198339 5104073 3 10665764695295358158 5718773 13 11023815189682669981 58260988 393 14562803305617348182 6328613 192 18409732867541569312 6898599 12 18267868457330877502 9689198 14 16950568778933618572 9953998 17 13767930122213152801 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 600.9 22.68 3.36 1.5 4.66 0.81 0.28 -16.55 14.61 0.18 -0.45 -1.05 -0.73 0.45 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1280.845 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 335.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 18 54 37 14 52 10 47 36 57 34 55 21 29 7 16 45 50 53 17 22 48 51 56 41 6 49 40 46 32 11 27 15 31 43 39 19 28 42 5 38 23 12 20 30 24 33 8 13 44 4 3 9 35 26 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.18 12 0.27 13 0.27 14 0.28 15 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.19 21 -0.15 22 0.41 23 0.28 24 0.47 25 0.1 27 0.19 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.18 4 -0.36 46 0.15 47 0.15 5 -0.81 50 0.4 51 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 7 -0.6 8 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 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 cation 1 7 donor 3 6 8 24 cation 3 7 8 22 cation 6 16 17 18 19 20 21 rings 6 25 27 28 29 30 31 rings 6 5 9 10 11 12 13 rings 6 6 8 19 20 22 24 rings 31 0 0 0 0 0 0 0 1 3