1965991 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 17 8 8 8 7 7 7 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 2 2 3 3 4 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 14 15 15 17 17 18 18 19 20 20 20 21 21 22 22 23 24 24 25 23 5 13 11 15 16 9 10 9 16 10 35 10 12 16 14 12 18 26 14 20 27 17 19 21 22 19 28 29 30 31 32 23 33 24 34 25 25 36 37 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 8 10 16 12 26 11 2 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 -4.9979 5.1766 -1.6455 0.4617 3.89 2.6358 3.1645 1.6636 3.7317 2.9769 -0.7027 0.6219 5.7476 4.9675 -2.7153 1.5254 -3.8861 -1.0734 -2.4142 7.1615 -3.8769 -5.0452 -5.0152 -6.1835 -6.1685 0.7106 5.1692 -0.491 -3.0665 7.2613 7.8053 7.5252 -2.99 -5.0893 4.1271 -7.0817 -7.0629 3.3541 0.3908 -0.5553 -0.3023 0.1168 0.4414 -0.9104 -0.673 0.5551 -0.5053 -1.4861 -1.2621 1.0201 1.1673 -1.0803 -0.1672 -0.2502 -2.5852 -2.3272 1.4562 1.0047 -0.6915 1.8104 0.1141 1.3651 -1.6237 1.6069 -3.4696 -2.9811 2.1737 0.597 1.9348 1.375 -1.6608 -0.686 -0.2324 1.982 -1.2268 -0.8353 -0.5618 1.5784 -0.3946 1.5642 -2.4102 -0.4593 0.8821 -1.1945 -0.4584 -1.0596 0.2841 1.3631 0.0915 0.9782 0.1219 0.2152 0.5877 0.15 -0.4949 0.768 -0.4661 0.7968 0.1799 -2.0809 2.3212 0.4307 1.1493 -0.6703 -0.0618 1.0649 -1.0051 1.2579 -2.6853 1.2996 0.2106 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001DFFA700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.0169 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.805 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18260832622236498665 10498660 4 18339360739415148161 105312 117 18411978061943551415 10692045 39 18189889825483812354 12236239 1 17240201062111603243 12403259 415 18339931407398173439 12596602 18 16877662366340771521 12730499 353 17917437518499863327 12788726 201 17917712353288148136 12969540 114 17560795520467411127 13257819 101 18272929423042110852 13402501 40 18273494580646086985 13673619 4 11746933179291507590 13947920 24 18341611473813629201 14211702 104 8502116075027130136 14341114 328 16660653938130503983 14739800 52 18262506022856825633 14950920 106 15357992165509334437 15081414 286 17989495112310911928 15183329 4 16559033778919266025 15238133 3 17749114382914873580 15880784 105 13768218224477304201 17138139 8 13110664035238127837 18608769 82 18342460396070060587 18769570 83 18187081771686458784 193927 3 8286195085122381143 200 152 14907908188432508130 20028762 73 14779268652102599633 20281389 69 18409165523936792216 20645477 56 18272372005449963667 21033648 144 18059860549954290047 21033648 29 18130215042813118585 21302155 148 17968656008848874517 21756936 100 18335695070431919979 21859007 373 18263925436807899334 221357 26 16988846042887516241 22393880 68 16343409713311378414 23379529 103 10734432547068429117 23559900 14 18271537433364797694 23569914 2 17553149580907039568 25122255 55 8214135279234629817 2838139 119 18343009008562635756 2916195 48 18413669119379763583 29717793 49 13758085108035631136 3459 39 18261658312308619905 392239 28 14490478577678176529 4072396 5 17346594167609490090 465052 167 11891334249112050642 5104073 3 18042411223365112539 59682541 52 16343138018238951285 5969126 39 18056753467871512335 636775 8 11314298405642556912 7808743 9 18335416876910073553 9849439 229 17755293471482768285 9981440 41 18041285366492585843 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 483.81 16.82 2.42 1.42 4.83 0.71 -0.26 12.53 1.74 -3.46 -0.51 1.21 -0.01 2.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1071.779 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 259.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 9 3 11 1 12 4 13 6 8 19 15 5 7 10 17 20 16 18 14 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 34 1 -0.18 10 0.49 11 0.09 12 -0.11 13 -0.06 14 -0.14 15 0.09 16 0.77 17 0.05 18 -0.15 19 -0.15 2 -0.06 20 0.14 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.28 33 0.15 34 0.15 35 0.4 36 0.15 37 0.15 4 -0.57 5 -0.12 6 -0.66 7 -0.85 8 0.03 9 0.49 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 donor 3 5 7 10 cation 5 2 5 9 13 14 rings 5 3 11 15 18 19 rings 6 17 21 22 23 24 25 rings 6 5 6 8 9 10 16 rings 25 0 0 0 1 1 0 0 1 1