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17203335477015026929 44880568 143 16443062777711883238 465052 167 18410860966993764134 484985 159 18260550001009902801 5104073 3 16987996236062675195 531348 171 15864620653330146626 5364581 5 14691707965598798699 543368 44 11097853008541741379 5718773 13 18335701693377323523 59682541 52 13695858213212583040 636775 8 18337402556920516974 6608658 132 13118267166992842983 7970288 3 18410856572604540482 8863177 126 18115312313787189179 9953998 17 16917063352431533082 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 17.82 2.09 1.71 11.93 1.08 -0.38 -14.7 2.16 -0.19 0.58 -1.54 -0.37 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1086.241 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 11 20 19 14 4 8 17 6 10 12 16 15 13 18 2 5 9 7 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.57 10 0.62 11 0.03 12 0.12 13 -0.18 14 0.03 15 0.09 16 -0.15 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.66 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.54 40 0.15 41 0.15 42 0.15 43 0.15 5 0.3 6 0.14 7 0.44 8 -0.17 9 -0.29 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 7 1 1 acceptor 1 2 acceptor 1 4 donor 6 11 16 17 21 22 23 rings 6 14 15 19 20 24 25 rings 6 3 5 6 7 8 9 rings 6 4 12 13 14 15 18 rings 25 0 0 0 0 0 0 0 1 2