1028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 15 11 24 14 25 14 15 16 26 16 8 9 10 14 15 17 18 12 19 13 20 12 13 21 22 23 16 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 -3.4155 -0.9654 -2.0221 1.3336 3.8584 3.8408 -0.4982 1.0086 -0.8937 -0.9244 -1.9962 -1.5627 -1.5931 -1.2539 1.7937 3.2901 1.2984 1.3084 -0.6118 -0.6625 -1.5663 -1.808 -1.856 -3.6648 -1.4481 4.8379 2.0096 -2.7842 -2.3115 1.4545 1.4014 -0.8925 -0.6997 -0.9623 0.0818 -0.0487 1.8819 1.2434 1.1133 -1.9986 0.3226 0.189 -1.5423 -1.5382 -0.3082 -0.5275 2.8887 1.7563 1.5303 2.5223 -3.6375 1.3529 -0.0959 -0.9649 0.9987 0.0296 0.0224 0.0534 0.0243 0.02 1.2528 -1.2683 -0.0903 1.1974 -1.3168 0.1013 0.0207 0.0157 0.9059 -0.8649 2.2286 -2.2095 -0.1406 2.1233 -2.2853 -0.8842 -0.9326 0.0439 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000040400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.7503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.874 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10922049 32 18338237038209437429 12119455 92 17896596189774871549 12423570 1 16387417593430731583 12932764 1 17748824099429535512 13024252 1 15068334627242718661 13132413 78 17547870997632647371 13380535 76 18340486647273459503 14817 1 17270359622690225653 15309172 13 18263930934060387777 15775835 57 18261391087933034220 16945 1 18339358694551519471 20871998 184 18340496667469110375 21296965 12 17823132324522731549 21296965 67 18048598419480359635 21501502 16 18261673774549282940 21524375 3 18266735783959324093 23402539 116 18200298949134001677 23419403 2 16700594922070151603 23557571 272 18269004240220731460 23559900 14 18272367535201047522 25 1 18124874555976195029 2748010 2 18198645257918389502 305870 269 17976818683919386085 430814 3 17985251981338807925 5706482 22 18339918204098863459 69090 78 18335416842197082601 74978 22 18411698773326467320 81228 2 18190167082791276283 81539 233 18048876295522376789 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 294.06 4.91 2.51 1.12 5.39 1.29 0.03 -2.17 -0.11 -1.74 0.08 -0.69 0.01 0.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 619.22 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 162.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 6 3 8 9 2 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.68 10 -0.29 11 0.56 12 -0.29 13 -0.29 14 0.66 15 0.51 16 0.72 19 0.15 2 -0.65 20 0.15 22 0.15 23 0.15 24 0.4 25 0.5 26 0.5 3 -0.57 4 -0.57 5 -0.65 6 -0.57 7 0.34 8 0.06 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 3 14 anion 3 5 6 16 anion 6 7 9 10 11 12 13 rings 16 0 0 0 0 0 0 0 1 2