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-1.1825 0.5114 -2.2301 -0.6787 0.5905 -1.0978 1.1577 -0.1904 0.3551 -1.2277 -0.4433 -1.7784 -0.6346 0.5003 2.2642 -3.4525 -2.9639 -4.2775 -3.2281 2.3393 3.4201 1.8755 1.6997 -2.0658 0.8744 0.9909 -0.8874 1.0064 1.5104 1.5775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009AD2A200000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.2207 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17985280573163762793 10305334 12 16973630751679355927 10462674 369 18262801890136913949 11093857 5 17980495464157856078 11607047 403 17259364172112997145 117089 54 18261404368262973231 12633046 712 18337107960575968293 14400156 147 17974033887148863487 15347590 135 18262790895906846802 15448158 6 18260268598995719815 15664458 162 17187558885680621168 16090146 7 17831017927644964045 19611394 137 18264476459859081960 20501277 246 18127681832579133794 21716022 299 17897185682378289373 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31 15 80 43 27 19 164 174 7 107 157 87 84 94 127 121 37 28 155 171 118 38 29 65 172 66 161 56 150 97 147 2 39 82 111 32 49 17 154 173 71 117 146 24 26 6 16 52 126 33 13 14 86 30 3 102 70 4 10 138 20 12 1 151 134 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.18 10 -0.73 11 -0.66 12 0.33 15 0.27 16 0.27 17 0.27 18 0.27 19 0.27 2 -0.18 20 0.57 24 0.42 26 0.3 27 -0.14 28 0.3 29 0.28 3 -0.18 30 0.3 31 -0.15 32 -0.15 33 0.57 34 0.2 35 0.18 36 -0.15 37 0.18 38 -0.14 39 0.18 4 -0.18 40 -0.15 41 0.18 42 -0.15 43 -0.15 5 -0.56 6 -0.57 68 0.37 7 -0.57 76 0.15 77 0.15 8 -0.81 80 0.15 81 0.15 82 0.15 83 0.15 9 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 cation 6 27 31 32 35 36 37 rings 6 38 39 40 41 42 43 rings 6 5 11 24 26 28 29 rings 6 8 17 18 21 22 25 rings 6 9 12 13 14 15 16 rings 43 1 0 1 0 0 0 0 1 2