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Software 2019.06.18 106.4792 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17416671454762869977 10050765 1 18265612264155732828 10074138 170 18337375115414347786 10076449 9 18122921828722967430 10290309 65 18046898283195140942 10675989 125 17185041008083821253 1100329 8 18409445903607093581 11115154 58 17339805941274736015 11578080 2 17844791772257288448 12107183 9 18408602561061851170 12156800 1 18123442112027841051 12202916 173 17895760591524733841 12440605 4 17901968635405740680 12788726 201 17766016256399009703 13140716 1 18337383942199452724 13540713 5 18117004479847300996 13692114 37 18201444653736757791 140371 6 17684087259635590946 14395042 24 18339084891288902387 14400156 413 17325473902128589367 14866123 147 18408597054729343082 15264996 142 18261125092319633395 15264996 74 18272077332308070031 15420108 30 18266458707340699195 15475509 84 18051699042476429211 15775530 1 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59 32 16 5 22 66 50 51 11 53 35 40 45 14 8 38 49 27 24 63 31 60 18 61 54 20 29 56 33 57 36 25 23 43 41 65 6 46 28 44 7 15 3 62 48 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 44 1 -0.68 10 0.18 13 -0.19 14 -0.18 15 0.3 16 0.27 17 0.27 18 0.37 19 -0.2 2 -0.57 20 -0.2 21 -0.33 22 0.48 24 -0.15 25 0.28 26 0.69 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.06 33 -0.04 34 0.11 35 0.28 36 0.18 37 0.18 4 -0.02 42 0.1 5 -0.81 51 0.1 52 0.1 53 0.1 54 0.1 58 0.15 6 -0.66 62 0.15 63 0.15 64 0.37 65 0.4 7 0.05 8 -0.49 9 -0.41 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 cation 1 7 cation 1 8 donor 1 9 acceptor 5 4 9 32 33 34 rings 5 7 14 21 23 24 rings 6 23 24 27 29 30 31 rings 6 5 10 11 12 16 17 rings 6 6 10 14 15 21 22 rings 37 1 1 0 0 0 0 0 1 2