9796921 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 17 17 8 8 8 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 2 3 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 15 15 16 16 17 18 18 20 20 20 17 19 6 8 14 20 14 7 11 21 9 14 22 10 12 23 10 13 24 25 26 12 27 28 29 30 15 16 17 31 18 32 19 19 33 34 35 36 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 6 3 7 11 21 1 1 7 6 14 9 22 2 1 8 3 12 10 23 2 1 9 7 13 10 24 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 3.5846 5.2899 -3.0815 -0.9859 -0.357 -2.9372 -1.4318 -2.756 -0.695 -1.2269 -3.6434 -3.5017 0.7934 -0.8574 1.4435 1.5251 2.8324 2.914 3.5677 -0.4769 -3.4305 -1.3053 -3.1057 -0.9428 -0.9254 -0.8491 -3.2387 -4.7075 -4.5003 -2.9953 0.9233 1.0277 3.4712 -0.6068 -1.0377 0.5896 1.3039 -0.5019 0.5347 1.9067 1.8613 0.0678 -0.0494 -0.6102 -0.9695 -0.7557 -1.2844 -1.7486 -0.8413 1.3416 0.0561 -1.6202 0.175 -1.5011 -0.6035 3.2387 0.7726 -0.459 -0.4494 -2.0079 -1.6033 0.1423 -1.9982 -1.1536 -1.8605 -2.7138 0.7018 -2.3212 -2.1151 3.5572 3.9171 3.2631 1.7936 -0.2805 0.6417 0.1835 -2.0389 -0.7126 -1.0294 1.4469 -0.0198 1.4182 -0.684 0.7612 -0.0731 -1.0507 0.7713 -0.9668 0.7218 -1.0162 -0.172 0.3059 -1.3903 -2.0406 2.4714 -0.2834 2.0473 1.9086 -1.4078 -0.9138 1.1999 0.8578 1.4665 -1.6317 -1.7194 1.3435 -0.3439 0.0627 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00957D3900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 63.0158 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18408323281108769322 10863032 1 17775566412349708049 11132069 177 18337100254528341185 11315181 36 15357701881981694734 12236239 1 15647052659717329458 12403259 226 18272928294072424890 12403814 3 18272928306377175686 12969540 114 18119798111587579109 13083527 12 17544754985721991675 13214271 11 18413389826141074335 13224815 77 18335138704541758318 13764800 53 18191304879520476661 14142880 1 17970913262827855549 14181834 199 17972316493241547741 14289901 80 17489585679664266603 15309172 13 17989487420198493054 15342168 16 17700965793998798920 16752209 62 17385996248141257523 16945 1 18198908196142966791 17357779 13 18336816563512107933 17844478 74 18342179933971947286 18186145 218 17418368100215556890 18222031 100 18262795297473364447 18981168 100 17416384490522321450 19049666 15 18124315995822267518 19422 9 16128654180168711022 19868273 325 18334298656257186551 19930381 70 17557689545757799729 200 152 15213020461927509674 20510252 161 18041282080008952522 20600515 1 17896056453908545750 21524375 3 17255116749339305533 22802520 49 18128531557778541440 23402539 116 18186801374693720630 23419403 2 14893179302312382398 23557571 272 18334579022842307950 23559900 14 17967807198841321018 2748010 2 18269822160538524876 3286 77 17989204871622084290 474 4 16700310140174111368 5902787 121 17459198541316099427 6049 1 18271521997162268356 6287921 2 18059859536231393860 7364860 26 18050015685826303517 77492 1 15769771355790461154 81228 2 18043257851028138093 90525 40 14620797067725201158 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.72 7.49 2.28 1.53 5.39 1.81 0.03 -2.61 1.05 -0.3 -0.28 -0.16 0.3 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 842.197 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 2 3 7 6 8 5 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 13 -0.14 14 0.66 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.18 2 -0.18 20 0.28 3 -0.56 31 0.15 32 0.15 33 0.15 4 -0.43 5 -0.57 6 0.28 7 0.06 8 0.28 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 5 acceptor 6 13 15 16 17 18 19 rings 8 3 6 7 8 9 10 11 12 rings 20 4 4 0 0 0 0 0 1 1