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-6.6379 -6.7279 -1.8085 -1.8913 -8.8261 0.5658 0.5562 2.5715 -9.1176 -9.8144 -9.7827 4.3594 7.328 6.6847 4.5782 3.8764 5.5087 10.0353 8.8614 8.4824 -0.6116 1.8878 0.3076 -1.0449 -0.332 -0.2245 -0.7125 -0.2518 0.6185 0.8564 0.3912 -1.2052 -0.3053 0.9122 -1.4425 -0.6807 0.8855 -1.4693 0.3901 1.0334 0.7277 0.9088 -0.5895 0.697 -0.2826 -0.9259 2.0847 -1.6223 1.3854 1.6481 -1.9999 1.8592 -2.3629 -1.053 1.8272 -2.4043 -1.236 1.7071 0.1077 1.3159 -1.0958 1.193 -1.6944 3.0063 1.7451 2.3281 -1.7569 -1.312 -2.5855 0.056 -0.4911 -0.3754 0.8464 0.0222 0.0664 0.5691 0.0544 -0.6957 -0.8555 -0.396 1.0568 0.0322 -0.2206 0.3186 0.5981 -0.2318 0.3074 -0.1393 0.7738 -0.2298 -0.8434 -0.9873 0.8393 -0.0085 -0.922 1.6946 -0.8391 -1.4222 -1.5915 1.7944 -0.4178 0.5319 0.9667 -0.4498 0.5142 0.2341 -1.586 -1.2984 0.0049 -1.7076 1.5467 -1.6099 1.1425 2.1981 2.483 -0.6506 -1.8844 -0.642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 037A3AC200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.5474 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.712 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187642560938904161 10050765 1 18045778975376905727 10162869 55 16200425879661114500 10299344 5 15430034361609016505 10666366 153 18410577258465196380 11135926 11 18187075166559884399 11181472 205 15430305880846208743 11315181 36 18412830196999174297 11408170 108 17131277840835275694 11719270 70 18334856112631438411 12089408 11 16081087086589556786 13533116 47 16845299311219265942 13885169 127 18334858295028426837 14170010 4 18131069347022696720 14216079 64 18412826851146024862 14251764 18 14620797102533267413 14251764 46 17385444315079429423 14294032 229 17242445019299995028 14428016 248 14562536158620141607 14856354 85 16008753537178028387 15131766 46 16699183175137524320 15183329 4 16298384669278078873 15301273 46 18334293171394058433 15328684 2 16081912755530519349 15419008 47 18408597059098553236 15419008 91 18189317095879568125 15461852 350 17168139079751586439 15510794 2 18410575106154090498 15849732 13 18335421283351477271 15980000 95 14923945643423517167 19315958 150 18342456002460857184 19841028 212 17676481689094651538 20157964 124 17489590078306363404 21150785 3 13686297993652206329 21267235 1 18187650214660133812 21792934 111 18271800229444471944 21792961 116 18411698747372170637 22224240 67 12895352188330520468 232437 2 18341894100394903991 23559900 14 18341047532191727880 249057 25 16415491483730681113 249057 3 17775565364166717430 28498 318 18410856547340573686 3004659 81 17531248383407641012 3092352 35 15502377824507016177 335352 9 18333732428937685646 4073 2 17095812130221638379 4339292 15 14476946923474054677 439807 62 18040997303220847410 58083652 198 17704074018696501937 58902169 19 16988552546076252389 59755656 215 18334857195585383698 59755656 520 16733262443466290331 6081469 158 18408887309483545332 6669772 16 18201726124287100527 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 549.55 30.08 1.53 1.04 4.64 0.18 -0.13 -2.84 2.8 -1.5 -0.23 -0.12 0.14 2.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1214.199 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 14 6 13 2 12 7 9 4 5 10 8 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.36 10 -0.18 11 -0.14 12 -0.11 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 0.54 22 0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.14 28 0.28 29 0.15 3 0.33 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.55 6 0.17 7 0.14 8 0.05 9 -0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 5 donor 3 3 4 7 cation 5 3 4 6 7 9 rings 6 19 20 23 24 25 26 rings 6 3 7 10 11 12 16 rings 6 8 13 14 15 17 18 rings 28 0 0 0 0 0 0 0 1 2