27565829 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 16 8 8 7 7 7 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 5 1 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 9 9 11 11 13 13 14 14 15 15 16 17 17 18 19 20 20 20 8 10 17 20 12 9 10 21 8 16 23 10 12 8 11 12 13 14 15 22 18 24 19 25 16 26 27 18 19 28 29 30 31 32 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 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 27 28 29 30 31 32 1.8569 -5.6855 1.8011 -0.698 4.4028 0.6114 3.0848 3.202 -1.9524 0.5091 4.221 1.7861 -3.0842 -2.0753 5.444 5.5056 -4.4613 -4.3386 -3.3297 -6.7997 -0.7119 4.1714 4.4736 -3.0008 -1.2432 6.332 6.4104 -5.175 -3.4222 -7.6914 -6.7161 -6.9513 -1.9001 0.9912 2.3738 -1.4089 -1.3413 0.5124 0.5747 -0.8055 -0.8046 -0.7794 1.3692 1.206 -1.4778 0.4723 0.7738 -0.6061 0.4025 -0.8743 1.0758 0.2461 -2.4214 2.4524 -2.356 -2.4731 1.0142 1.3784 -1.1558 -1.4532 2.0646 0.8645 0.0562 -0.6745 0.2604 -0.3133 0.8167 0.0342 -0.2659 0.2704 0.1135 0.0117 -0.0521 0.1865 -0.0716 0.4351 0.4083 -0.5998 -0.3614 -0.4543 -0.2273 0.3207 -0.6875 0.1757 0.1129 0.0004 -0.3336 0.8378 -1.0354 -0.5105 -0.6731 0.697 -1.1289 0.029 1.2512 -0.3981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01A49F0500000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 76.4348 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.734 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17906453230499866070 11471102 20 18413669119321825794 11578080 2 13552912987187172332 11595378 159 16009016255452035893 12107183 9 17616529562852292747 12236239 1 17346878953425263105 12730499 353 18334018276286523291 12788726 201 17845937304005953825 12916748 109 17385442107355541060 13402501 40 18407760335170357021 14341114 176 18408046208336126901 14464042 87 17917999342981767449 14617045 38 18334580126828153527 15048467 5 18040438810952446700 15183329 4 18343306941822096896 15196674 1 18409729590360112174 15788980 27 14405190581365526123 1601671 61 18409728461184542508 17834072 8 18343024384898619630 200 152 17846497041265697755 20281389 69 18113615673140924181 20645477 56 18259983769569721583 20645477 70 18272091561360421382 21033648 29 18338510958032719872 21267235 1 18340774745701676790 21279426 13 18267021644102945124 221357 26 18342173349655571045 2215653 11 18342171163817534277 22224240 67 11458431262554140556 22289505 5 18342175549121555028 23402539 116 17846493751336540997 23402655 69 18342454850359621174 23559900 14 18339636841044860865 29717793 49 17346606253135349148 3004659 81 18261395508367076302 335352 9 18411419510395337382 34934 24 18272081752013468774 350125 39 18408887326178533173 3545911 37 18334858316439615407 4072396 5 18339912754619159066 4073 2 17967820495659266834 4214541 1 18410012160790873131 4340502 62 16660363666876493194 5104073 3 18335980947375420635 542803 24 16950002542966218918 59755656 215 18335704918554520503 59755656 520 17530962501726218467 633830 44 18114737247904936326 67856867 119 10807632515795525491 77779 3 18408041831426822686 9996256 80 18411699920156984647 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.76 14.34 1.82 0.73 8.83 0.02 0 2.22 1.36 -0.92 -0.23 -0.01 0.09 0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 838.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 27 24 2 16 21 6 1 28 15 23 22 3 18 7 8 5 17 12 11 20 19 14 13 9 10 25 26 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.24 10 0.64 11 -0.15 12 0.69 13 -0.15 14 -0.15 15 -0.15 16 0.21 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 0.4 22 0.15 23 0.46 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 4 -0.55 5 -0.18 6 -0.66 7 0.09 8 0.46 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 6 1 6 7 8 10 12 rings 6 5 7 8 11 15 16 rings 6 9 13 14 17 18 19 rings 20 0 0 0 0 0 0 0 1 11