69476670 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 41 42 43 44 35 35 8 8 8 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 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 20 20 20 21 21 22 22 23 23 23 24 24 12 24 7 8 10 20 19 23 9 10 12 9 13 11 25 26 27 28 29 15 16 14 14 30 31 17 32 18 33 19 34 19 35 21 36 37 22 38 24 39 40 41 42 43 44 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 21 20 38 22 24 39 3 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 41 42 43 44 3.7995 6.433 -1.4498 4.1188 -7.1229 2.0525 -0.2634 -2.5332 0.8369 3.2084 -3.7519 2.1678 -0.1481 1.0675 -4.7825 -3.8544 -5.9155 -4.9872 -6.0178 5.2377 6.1497 6.4844 -8.1384 7.409 -2.3017 -2.7564 0.7348 3.7036 2.8559 -0.9577 1.1397 -4.7151 -3.057 -6.6776 -5.0613 4.8955 5.7783 6.5561 6.0868 -7.7739 -8.5725 -8.9422 7.7922 8.2452 3.5051 -4.368 0.5484 0.2835 -2.0934 1.4645 1.2067 1.0285 0.7898 0.9807 0.1994 2.5564 2.2987 2.9735 0.7185 -1.0903 -0.0518 -1.8607 -1.3413 -0.1994 -0.9185 -2.2109 -1.5005 -2.9188 0.9429 2.0756 -0.0642 1.8175 0.3033 2.6761 3.8219 1.7208 -1.5051 0.4127 -2.8647 -0.8589 0.6438 -0.3411 -2.7809 -1.2848 -0.618 -2.2373 -2.2817 -3.3689 -0.4832 -1.3148 0.0325 0.5478 0.2986 0.5621 -0.0757 -0.7623 0.6735 1.3877 -0.4812 -0.2982 -0.9359 -1.0473 0.3024 -1.0028 0.5643 -0.7411 0.0425 1.2781 0.3388 0.4685 1.107 -0.4611 -1.8324 -0.5199 1.3388 1.8947 2.1762 -1.5508 -1.7234 0.7174 -1.6138 1.1806 -1.1499 2.0843 1.7232 -0.4878 1.3052 2.1171 0.6249 1.208 -1.2625 0.0797 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0424213E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.3442 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10740516 88 18337685147460291306 11059845 2 17772202911697025521 11408170 108 18343300384631714135 12107183 9 18339364037955754857 12236239 1 18336546144599245097 12623949 98 18131070395305843262 13009979 54 18412544301489195193 13533116 47 18337950215724728153 13540713 4 18043222744293457116 1361 4 18192149515183821355 13668630 136 17967528008807973475 13690498 29 17895186667128225949 14123256 34 18333448737837049234 14251764 30 18339077095542938406 14420673 8 18411418397640260647 14556957 393 15502945087056366350 14565420 104 10231751176803761204 14598715 104 12031795734406286283 15475509 35 18060412522303391306 16994733 274 11386379170363862138 20398071 356 18341331115491205814 21033648 29 14907915881410038465 21095086 4 18199473165211825598 21130935 74 18268711796061135699 21150785 3 13334730246098533139 21267235 1 18260546740686788649 21344244 181 18041279949821621938 21365058 113 17531248378569550333 21585482 310 18408328778171393342 21682296 61 18408605855364661275 229767 8 17840875075732993806 23522609 53 18118151154137382260 255183 451 18334016090612425948 2838139 119 10665233631627444208 34797466 226 15864348116238707117 393628 179 11675177985881266838 465052 167 18412261744691577740 5104073 3 15625080109446883931 57634706 306 9078823066157560674 636775 8 18128258888503555878 9831232 110 18338234865325517446 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.19 22.75 4.59 1.19 10.35 1.45 0.03 29.54 3.24 -9.7 -2.07 -0.59 0.12 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 984.691 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 293.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 25 16 5 36 33 9 30 26 18 32 22 23 21 31 13 29 34 35 28 14 12 24 3 15 11 10 17 27 4 6 8 37 20 7 19 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.11 10 0.42 11 -0.14 12 0.11 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.23 20 0.42 21 -0.29 22 -0.29 23 0.28 24 0.37 27 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.56 5 -0.36 6 -0.14 7 0.08 8 0.42 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 11 15 16 17 18 19 rings 6 6 7 9 12 13 14 rings 24 0 0 0 1 0 1 0 1 1