5281612 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 8 8 8 8 8 8 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 2 3 3 4 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 14 14 15 15 16 16 17 18 19 20 21 22 22 22 8 9 13 29 20 22 11 17 30 19 31 9 11 13 10 12 14 15 16 12 23 18 17 24 19 25 21 26 18 27 20 21 28 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 1 2 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 33 34 -0.5318 -4.7848 5.762 -2.4798 -4.6154 4.1637 -2.632 0.1569 -1.9032 1.626 -1.9049 -0.4306 -4.0283 -2.5686 2.2159 2.4325 -3.9633 -4.6914 3.6035 4.4057 3.8202 6.3478 0.1096 -2.0038 1.6093 2.0146 -5.7786 4.4392 -4.219 -5.5741 5.1314 5.9556 6.1606 7.4276 0.6494 -1.6685 0.011 -2.9141 3.0552 2.044 -0.5668 -0.547 0.6163 -0.3975 -1.8387 -1.7495 -0.5406 1.8359 0.7641 -1.4171 1.8665 0.6808 0.9053 -0.1147 -1.276 0.602 -2.6819 2.7608 1.5682 -2.3273 0.7034 -2.0727 -2.4511 2.8914 1.9577 1.6109 -0.0197 0.668 -0.0692 0.1154 0.0283 0.256 -0.3457 1.0474 0.0295 0.0621 -0.079 0.0548 0.1597 0.1675 0.013 -0.2054 0.5591 -0.4569 -0.2221 -0.1131 0.5521 0.0405 -0.4641 -1.13 0.2824 -0.2906 0.9702 -0.8789 -0.1263 -0.8679 0.2001 -0.3391 1.0019 -1.2927 -2.0112 -0.9718 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050974C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 77.007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338499903483401370 10411042 1 17904486547668525651 10498660 4 18335976463825422445 10608611 8 18341609339076920560 10646746 165 18409445873405081338 11315181 36 17822012042501527766 11595378 159 17240754043636036004 12107183 9 17828755154173356922 12173636 292 18337104575850977765 12236239 1 17385722508785606314 12390115 104 18270411486160495593 12403259 415 18273492403429704536 12596602 18 16443351995966378136 12616971 3 13830132823189842618 13140716 1 18046353208700290755 13544592 145 18269282270248769798 14790565 3 17764033467451676801 15042514 8 18191872438812986091 15196674 1 18410292467278107382 17844677 252 18411423946532252856 200 152 17132116840166209178 20510252 161 18342175562185740369 20645477 56 18409168796675276873 20645477 70 17346325851995882742 21033648 29 18202270425117196376 21065198 57 18411417328156246850 21236236 1 18412262835745022543 21267235 1 18336835302802975875 21279426 13 18268996375740084038 21421861 104 17605825925100223386 21709351 56 18272366503665143884 22122407 14 15285364990061633181 221357 26 18202561778344601000 22289505 5 18201720609885772852 2297311 6 18340496650267953775 23227448 37 18341046401955640805 23402539 116 18411694378915501855 23402655 69 18201154360822370788 23557571 272 18341620334177341668 23559900 14 18343298180553166672 283562 15 18409445882997686819 3004659 81 18335424509753273926 335352 9 18194399996452947142 34797466 226 18059308655415493820 350125 39 18410298037940354585 3545911 37 18413392037991066432 4073 2 18186526522978677802 4214541 1 18411418405855285088 474 4 17023755648938994428 495365 180 17560785637884897578 5104073 3 18409165476433657299 5283173 99 18412261714046648904 542803 24 17676489454051844214 59755656 215 18341616984540863222 6327066 14 17970903367935583277 633830 44 18199457767341924205 77779 3 18412261722641565696 9709674 26 18342461438866262399 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 417.53 12.81 2.49 0.76 9.57 0.13 -0.02 4.37 -1.73 -2.92 0.07 0.65 0.14 0.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 928.585 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 221.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 6 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.16 10 0.03 11 0.47 12 -0.14 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.53 20 0.08 21 -0.15 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.45 31 0.45 4 -0.57 5 -0.53 6 -0.53 7 0.09 8 0.05 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 11 12 rings 6 10 15 16 19 20 21 rings 6 7 9 13 14 17 18 rings 22 0 0 0 0 0 0 0 1 36