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-0.6135 0.584 -0.6723 0.1477 0.7446 -0.8295 2.6536 1.5486 0.2401 -1.4371 -0.7191 -0.1884 1.1413 -1.8418 -1.7276 -0.0188 -1.3768 1.6369 0.6624 0.922 -2.3112 2.3386 -1.2451 2.9371 2.3426 3.5894 1.1122 0.9839 2.5449 0.7906 1.746 -0.1115 -2.6354 -3.0388 0.7022 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413084E00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 112.0719 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 81.311 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 18189341324348785904 11135609 187 18260259763434829221 11135926 11 17894919529807052278 11315181 36 18335708303532159732 12011746 2 18261108616877085748 12107698 1 17846216708439460616 12236239 1 18411698764472723815 12633257 1 18340211769683104720 12788726 201 18130787867613927227 13140716 1 18261125049010549144 13224815 77 18335146375247769432 13583140 156 15213019383700885757 13631057 29 18266461086356948335 13782708 43 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497634 4 18412824685707054621 5104073 3 18260552230018724160 57527585 103 17824572801020422483 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 624.08 13.34 2.87 1.74 12.99 0.18 -0.28 -1.12 4.68 -1.41 -0.73 -1.88 -0.29 -3.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1368.446 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.4 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 2 5 6 9 4 7 3 11 10 8 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.18 10 -0.81 11 -0.8 13 0.14 14 0.28 15 0.48 16 0.33 17 0.14 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.68 30 0.08 31 0.62 32 0.18 33 -0.15 4 -0.57 42 0.4 43 0.4 44 0.15 5 -0.53 51 0.45 52 0.45 53 0.15 54 0.37 55 0.37 56 0.45 6 -0.53 7 -0.57 8 -0.53 9 -0.57 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 16 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings 33 6 4 2 0 0 0 0 1 420