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-1.6202 -0.0625 0.9651 1.119 -0.961 0.9764 -0.1085 1.8713 1.9023 2.0397 -0.1489 -0.5516 -0.212 -0.8026 -1.571 -2.8965 -1.5749 -0.0336 0.5105 -2.2968 -1.8126 -1.7534 1.7229 2.6112 1.5178 2.411 2.9042 0.4279 -0.6706 -2.1284 1.5183 -0.7693 -1.7402 0.9695 1.1412 -0.3558 0.5632 -0.6653 0.9484 0.5109 -0.5106 0.4779 -0.8692 -0.8806 1.0153 -1.0919 0.9132 0.3935 -2.0835 0.2873 0.2787 -0.6196 -0.2859 0.8547 -0.7127 -1.6155 2.0181 0.378 1.3354 0.2396 -1.5994 1.7409 1.6671 -3.004 -2.2053 -1.9913 -1.4791 -0.8535 1.3301 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00FF84D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.9233 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 11578080 2 18262778732022543708 11796584 16 18113338613649264611 11961588 58 10881402062464616435 12236239 1 18408047311805072940 12293681 160 12540693712879129420 12516196 113 17967533475905624052 12596602 18 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20028762 73 17846212323568457519 20871999 31 13551186671720478047 21033648 29 16343412908687886587 21267235 1 18341621420588003858 21637258 2 17967525770729130954 21756936 100 11311758584635718388 22182313 1 17416981529694871037 22224240 67 15410891856107022599 22393880 68 12901834968779929387 22950370 63 18409448064244714226 2297311 6 17988371377826760908 23402539 116 18408884005730671079 23522609 53 18118435936143666492 23559900 14 17822575040074200745 2838139 119 11239996741629614034 314194 84 18114184133421407050 3411729 13 17702097187380173656 345986 75 18336815391065112336 3472631 163 8934706817367396210 351380 3 18407758131688987290 3737641 26 18267302028417198170 392239 28 16056881351295373819 439807 62 18116439335804538035 4409770 3 18119522146801071653 46194498 28 15575003921886265479 465052 167 18341056297360116311 5104073 3 17773044257731048835 5283173 99 12973602227260844598 559249 180 18410009919403474707 57724786 102 14045443593078828658 7970288 3 18408880737351158890 8863177 126 18116721918286543371 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 469.3 12.92 2.13 1.47 3.28 0.71 -0.26 -10.04 2.69 -0.02 0.14 0.11 0.25 -1.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1029.983 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 8 30 7 29 4 16 15 10 21 22 12 28 5 23 18 6 24 27 9 13 14 11 3 2 20 26 25 17 19 31 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 11 0.01 13 0.4 14 -0.05 15 -0.15 16 0.49 17 -0.14 18 0.49 2 -0.43 20 0.81 21 -0.05 22 -0.15 23 -0.15 24 -0.11 3 -0.57 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.57 6 -0.57 7 -0.04 8 0.37 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 1 21 22 23 24 rings 5 6 7 8 9 10 rings 6 11 12 13 16 17 18 rings 6 6 7 11 12 14 15 rings 24 1 0 1 0 0 0 0 1 1