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Szybki TK OpenEye Scientific Software 2019.06.18 94.509 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 296 17335896163721033079 10595046 47 18335136471264525939 10673678 19 18272937150511085430 11007060 377 18335708247470797003 11101153 10 18335702784504647669 11315181 36 18202285814897471707 11578080 2 16807263862767367053 11991303 11 17418086667650794607 13690498 29 18272361019424754807 13726171 33 18341335479668505297 13911987 19 17203608168936565439 14556957 393 16916797262022831616 14933364 13 18412546504716766126 15183329 4 16271928220421779024 15361156 5 18202558480938456253 15419008 145 18188758454595554360 15537594 2 14261354626377796925 16096371 109 14851599978082811936 16993427 108 16592789705923600722 17844677 252 18411707560391757087 18335252 98 18342462589943877795 18608769 82 18341329010787958059 19304144 158 18343295955675795772 20157964 124 18341898494130513014 20511986 3 17458615667626349399 21150785 3 18201720677782329802 21792961 116 17703513212206222894 21795232 338 18340494443899768251 23424782 7 18339645641380206675 23516275 100 18115024242395918652 23559900 14 18339634634138448417 23569914 2 17762003932074759756 24771293 8 18113339726088148740 24771750 20 17771342269244657488 2851757 15 18410855495601029016 335507 130 18342175626035581103 3418910 222 18188224202991405309 34797466 226 18201726132427732167 4073 2 18259991495810173242 4098825 35 18412544301783613042 4325135 7 18340769333494290231 44317340 157 17704067443444397320 445580 167 18341044202958798183 44880568 143 18341338785970428876 5265222 85 18342737434145263167 6691757 9 16081376275427927616 99344 41 18409165498193290636 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 581.72 23.92 3.03 1.01 16.72 2.21 0.39 6.86 -3.69 -2.21 -0.54 0.16 -0.17 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1280.124 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.9 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 42 169 110 16 69 59 26 129 120 100 167 143 78 99 21 137 168 31 165 117 102 160 146 138 44 124 152 163 155 58 151 73 41 48 79 87 136 86 130 64 122 56 141 114 112 57 81 67 104 147 6 35 54 92 47 134 63 25 84 107 91 113 83 164 127 101 19 80 30 45 77 97 133 149 132 139 75 166 144 40 70 27 131 103 9 13 159 32 29 15 154 71 60 98 158 43 33 126 76 95 65 2 109 18 156 53 145 119 37 89 161 111 20 170 157 72 3 52 85 128 94 125 8 4 39 74 49 116 108 105 17 121 14 66 36 51 10 106 88 135 118 140 23 93 82 153 55 142 24 50 46 148 11 7 61 68 123 115 150 12 162 62 5 22 38 28 90 96 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.18 10 0.37 11 0.3 12 0.3 13 0.1 15 -0.15 16 0.78 17 0.31 18 0.17 19 -0.15 2 -0.21 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 0.35 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.18 39 0.15 4 -0.02 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.41 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 3 acceptor 1 5 cation 1 7 acceptor 5 4 8 24 25 26 rings 6 14 17 19 20 21 23 rings 6 25 26 27 28 29 30 rings 6 5 6 9 10 11 12 rings 6 7 13 14 15 17 18 rings 30 0 0 0 0 0 0 0 1 1