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Szybki TK OpenEye Scientific Software 2019.06.18 80.1396 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.854 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18056455301776085472 10119406 146 18270972215858716958 11763715 3 18048626964407554162 12160290 23 17971507136693260699 12608794 3 18270138893229070401 12788726 201 18341599379089952952 13149001 5 18268133435464414745 13911987 19 18263071155091774897 15775530 1 17760626450310117337 15815584 197 16679510893017140851 15876981 60 18190756400134990676 19319366 153 18123190100664105449 19958102 18 18336259038340030974 20587220 46 14971185314739465559 20775438 99 17696713956442488829 21049683 271 17181665494147835904 3493558 16 17752760505312592660 4409770 3 18335704961815462723 44802255 64 17531249413904594262 469060 322 15219833173470712053 57527585 103 18127437676647324649 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 762.26 9.89 7.4 3.14 16.19 3.84 4.21 0.81 4 -9.46 -5.31 -0.52 0.17 2.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1642.139 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 421.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 90 143 93 145 58 26 79 102 110 137 96 83 65 118 37 126 68 16 141 113 136 50 48 54 98 75 100 6 112 132 122 84 125 97 77 139 10 105 103 130 49 29 27 123 124 142 91 36 70 66 33 148 109 24 44 72 41 19 131 88 31 43 140 46 114 87 101 64 115 40 85 106 128 146 56 45 86 63 20 144 134 35 11 3 55 57 38 138 121 107 99 81 28 95 7 89 111 22 52 9 116 1 53 42 12 82 5 62 119 117 127 59 34 30 135 4 94 23 108 17 39 133 78 80 60 129 32 13 120 15 76 74 73 21 67 104 92 147 71 61 69 14 47 51 18 25 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.19 13 0.41 14 0.48 15 0.14 16 -0.14 17 -0.14 18 0.01 19 0.3 2 -0.19 20 -0.15 21 -0.15 23 0.54 24 -0.15 25 -0.15 26 -0.15 28 0.23 29 0.09 3 -0.57 30 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.19 38 -0.15 39 0.19 4 -0.81 5 -0.66 57 0.15 58 0.15 6 0.03 61 0.27 62 0.15 63 0.15 66 0.15 7 -0.57 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 3 acceptor 1 31 hydrophobe 1 4 cation 1 6 donor 3 6 7 18 cation 5 6 7 18 26 28 rings 6 16 17 20 21 24 25 rings 6 26 28 30 32 35 36 rings 6 29 33 34 37 38 39 rings 6 4 8 9 10 11 12 rings 39 1 0 1 0 0 0 0 1 1