11646823 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 20 21 22 22 24 24 25 25 27 26 23 23 23 19 23 9 10 11 11 12 26 27 12 13 14 15 16 20 28 29 30 17 31 18 32 33 34 35 19 36 19 37 21 22 24 25 26 38 27 39 40 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 3 1 2 1 1 1 2 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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 -8.6627 6.7219 8.2018 7.3212 6.0479 0.8039 -0.9391 -8.0649 -0.3189 2.1144 0.3701 -1.3747 -0.2712 2.7016 2.8488 1.3053 4.0234 4.1706 4.7578 -2.7596 -3.9444 -5.3398 7.0645 -6.1927 -5.8456 -7.5355 -7.2039 0.2995 -1.2747 0.1918 2.1418 2.4039 1.9951 1.8858 0.7534 4.4758 4.7288 -5.8202 -5.21 -7.6493 -0.7644 -0.8603 0.3205 1.1359 0.992 -0.5557 -1.8416 0.9091 0.2143 -0.1688 -1.7844 -0.5986 1.6136 -0.3551 0.4077 -2.8881 0.0354 0.798 0.6119 -0.2873 -0.0206 0.294 0.3939 -0.3567 1.2511 -0.0159 1.52 2.2396 2.0438 1.6792 -0.8033 0.5606 -2.6085 -3.1709 -3.7738 -0.1125 1.252 -1.1079 1.7792 2.2584 1.6914 -0.4088 0.6828 -1.1436 0.7509 -0.1024 -0.6435 -0.1955 0.0819 0.111 -0.5402 -0.2577 0.5507 1.3625 -0.9253 -0.8477 1.5776 -0.7102 0.5412 -0.2442 -0.2329 -0.2203 -0.0455 0.6633 -1.0916 0.6362 -1.0401 -0.1429 0.6296 1.5406 2.1799 -1.9056 -1.6501 0.0359 -1.179 2.5543 -1.5242 1.3536 -1.7949 -1.6986 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1B76700000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 79.0329 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18261109673861215403 10050765 1 18054512396183654409 10299344 5 16298384660572015521 10319688 140 17416977118695380494 106641 1 17385445449072011025 10670039 82 17275106094323663913 10835480 77 18335978655044759813 11135609 99 13912904067872882121 11135926 11 18131347493289126575 11315181 36 10087640417034353431 11646440 116 18131636694875202833 11724838 91 17676206896664494143 12236239 1 18113614621353653198 12516196 113 10809342230817481006 12838862 33 18200576056245068536 13177829 20 16877662379009102913 13533116 47 17632014148479166430 13685833 64 10665228141962959646 14251764 18 15430037656107408297 14251764 46 17561082514413858320 15183329 4 14333413346061211191 15461852 350 18410846691002514255 15840311 113 17531251686548722084 15849732 13 18407759248369714092 18335252 114 18201148906124669340 19611394 137 17896332462177963521 20505436 4 18186795924981836346 21033648 29 18129647738448551074 21150785 3 14908179759504459541 22224240 67 18410290333111955995 249057 3 15051726516853154469 3178227 256 18342461460430256697 335352 9 18201717384033121668 3663271 9 17095799945900722129 4073 2 15864362384061951369 4340502 62 17313100843560029475 5104073 3 18267306418558622531 5385378 56 18271528610874483726 54076057 127 17775297036560478615 5758199 1 18060421318096005707 59682541 35 18040436628898355897 59755656 215 18130790027908637374 59755656 520 17988915691231666495 6086070 43 16988554753673793803 6126387 218 13623521365012787543 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 514.88 25.61 1.65 1.22 13.8 0.85 0.28 -7.57 4.06 0.14 -0.55 0.4 0.05 1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1112.096 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 286 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 4 3 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 -0.02 11 0.01 12 0.25 13 0.18 14 -0.15 15 -0.15 16 0.18 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.02 21 -0.07 22 0.07 23 1.3 24 -0.15 25 -0.15 26 0.49 27 0.16 3 -0.34 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 5 -0.36 6 0.33 7 -0.57 8 -0.62 9 -0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 5 acceptor 1 8 acceptor 3 6 7 11 cation 5 6 7 9 11 12 rings 6 10 14 15 17 18 19 rings 6 8 22 24 25 26 27 rings 27 0 0 0 0 0 0 0 1 1