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-1.0228 -0.9705 0.4774 0.6136 -2.8227 -1.5694 2.0043 0.7894 -1.3602 -1.4342 -2.9714 -1.7224 -1.5353 -0.4684 0.7315 -1.0058 0.5741 0.7351 1.779 -1.914 -2.4736 -1.7866 -0.2069 0.2846 0.2474 0.7585 0.0416 0.5983 -0.395 -1.3869 -1.2461 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03610CCE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 83.9641 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.673 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18341903952944620369 10483366 6 18269259318656040919 105312 117 18410856534086458892 10675989 125 17836083364607218096 10940486 97 18336553815057544732 11014199 57 17905891735938191966 11045515 52 17759513766070560495 11285246 1 17841398674651755975 11315621 246 18053964010886529110 11763715 3 17756724287405383246 12788726 201 18189880093235521563 13642711 20 17980767030285604431 13690498 29 18194979658487925742 13911987 19 18341614763858551089 13944108 23 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59755656 520 17988095421429313003 6700243 42 17766319648520077132 6898599 12 18337113457717193548 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 564.26 12.57 6.55 1.52 24.99 7.84 0.09 -9.61 2.09 -11.25 3.98 -1.19 -0.89 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1196.279 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.1 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 1 35 58 15 39 33 7 41 13 54 56 30 57 44 50 47 55 43 16 64 42 17 59 40 5 28 60 63 37 25 20 45 62 51 12 29 21 9 4 52 27 22 23 36 48 11 46 3 34 26 14 32 38 19 49 10 61 2 24 53 8 18 6 31 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 35 1 -0.57 10 0.3 11 0.14 12 0.27 13 0.62 14 -0.14 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.54 25 -0.11 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.28 4 -0.81 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.54 7 0.27 8 0.27 9 0.3 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 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 4 11 15 16 17 hydrophobe 5 3 26 27 28 29 rings 6 14 19 20 21 22 23 rings 6 4 5 7 8 9 10 rings 29 0 0 0 1 1 0 0 1 2