54678385 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 8 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 23 23 24 24 25 12 37 11 22 7 9 11 6 13 32 22 36 8 15 12 16 14 26 27 11 12 13 19 20 21 17 28 18 29 18 30 31 22 33 23 34 24 35 25 38 25 39 40 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 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 35 36 37 38 39 40 -2.2859 -0.7608 -6.2483 0.7305 -3.0609 -4.3791 0.9926 -0.0348 1.8072 -1.6134 -0.5183 -1.3604 -2.9008 2.7949 2.2561 0.2244 2.4968 1.4807 -4.0417 4.1361 2.3711 -5.058 5.0536 3.2885 4.6299 2.2747 1.3923 3.0791 -0.5478 3.4748 1.6613 -2.4152 -4.243 4.4927 1.3335 -4.7171 -3.1004 6.0991 2.9591 5.3445 -2.2392 1.735 0.9364 -0.0145 1.6126 1.9363 -1.3356 -2.0523 0.7272 -0.1879 0.5951 -1.4341 0.465 1.2755 -1.9387 -3.3554 -3.2303 -3.9395 0.0131 0.8992 2.1615 0.996 1.4088 2.6711 2.2949 0.0992 1.5762 -1.4677 -3.9417 -3.6834 -4.9462 1.9366 -0.8606 0.2314 2.4741 2.7571 -1.7365 1.1206 3.3626 2.6932 -0.9943 1.1746 0.2495 0.9086 -0.7522 -0.765 0.434 -0.1961 1.5641 0.0886 0.7692 -0.3579 -0.0458 0.5751 0.5819 -0.6635 0.1133 -0.5099 0.4678 0.6468 -0.4152 -0.0055 -0.272 -1.334 -1.2623 2.3321 2.1222 1.0995 -1.1565 0.2464 -0.8744 -1.4582 1.0618 1.426 -0.4841 -1.2492 -1.153 -0.2125 -2.104 -1.9766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0342537100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.024 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.304 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18411985784131420325 10411042 1 17619911656151401271 107951 10 18269566094598932998 11963148 33 18264479767269554627 12035759 4 18201166464082434906 12173636 292 18049998097929770070 12293681 160 17988932210108429704 12422481 6 17974816568393629984 12592029 89 18335989722083192048 12730499 353 18411145731583081859 12788726 201 17616816969316411030 12895836 83 18191874633203644628 12895837 130 17537172711125590492 13140716 1 18199730527456023163 133893 2 18124898775380907338 13583140 156 17097187469097260419 13836976 161 18410290302872877792 14508225 48 17548697374868167390 1454969 45 18265336295553858015 14713325 29 18044382865929261403 14790565 3 18195251246196758593 15463212 79 17973718370925904880 15475509 35 11887376058823943949 15961568 22 17749109976426738549 16752209 62 18125432266465128242 167882 2 18337675217811491318 17134986 127 18409169948000870876 18785283 64 18335700477415963487 19591789 44 18124877021498393747 21756936 100 17460599362549382216 22149856 69 18343027671366162241 22907989 373 17615963743950843278 23366157 5 18191028893580568347 23419403 2 17683851727660575122 23558518 356 18051140189895513217 23559900 14 18268701710866001379 25147074 1 18269818917838534687 3298306 158 18341614844971786382 38695281 34 18410577301230337006 394222 165 18259977184999865746 397830 11 18042141907847466521 45377200 153 15553869123617682365 458136 41 18341337725466512339 46194498 28 18190458264763510149 474 4 18334013891134937280 8272917 22 18339080393444753907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.94 9.76 4.17 1.12 7.73 4.15 0.05 -9.26 -1.43 -2.98 -1.39 -0.61 -0.37 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1076.903 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 254.3 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 3 7 23 22 20 19 24 11 13 18 6 17 16 5 9 15 14 2 12 4 10 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 38 1 -0.53 10 0.01 11 0.62 12 0.05 13 0.1 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 -0.15 24 -0.15 25 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 35 0.15 36 0.37 37 0.45 38 0.15 39 0.15 4 -0.48 40 0.15 5 -0.52 6 -0.41 7 0.12 8 0.03 9 0.44 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 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 5 6 13 19 22 rings 6 14 20 21 23 24 25 rings 6 4 7 8 10 11 12 rings 6 7 8 15 16 17 18 rings 25 0 0 0 0 0 0 0 1 18