54662116 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 15 17 17 18 19 19 19 20 20 21 22 22 22 23 23 23 24 24 25 25 25 26 26 27 27 28 28 29 29 31 31 31 14 47 16 18 30 31 9 11 15 12 13 18 16 23 46 9 10 12 32 13 33 11 14 34 16 35 36 37 17 38 39 19 40 41 21 42 20 22 43 44 21 24 45 48 49 50 25 51 52 26 27 53 54 55 28 56 29 57 30 58 30 59 60 61 62 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 8 9 10 12 32 1 1 9 5 8 13 33 1 1 10 8 14 11 34 2 1 11 5 16 10 35 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 2.3354 3.2848 -2.3726 -7.8033 2.6932 -0.4097 5.1694 1.8498 1.7133 2.578 3.5255 0.4316 0.2839 3.3005 3.4804 3.9554 -0.3149 -1.7475 4.0769 -2.4221 -1.7032 4.8858 5.8154 -3.8319 6.5433 -4.7602 -4.2384 -6.0947 -5.5729 -6.501 -8.1501 2.4563 1.8626 1.861 4.3862 0.1437 0.2465 3.8761 3.9794 4.2571 2.8278 0.2092 3.2876 4.7767 -2.1355 5.6461 2.8188 5.7096 4.2571 5.3121 5.0576 6.5177 7.0585 5.85 7.2873 -4.4647 -3.5268 -6.8136 -5.82 -9.2228 -7.6348 -7.989 3.9768 -0.7218 2.011 -0.4925 -0.6865 0.8449 0.5968 1.4209 -0.1082 1.6031 0.4064 1.9739 -0.3452 2.9399 -1.7496 0.0279 -1.5 0.9524 -2.656 -0.3529 -1.4902 -3.7868 0.3698 -0.3882 -0.9583 -1.1374 0.3265 -1.1723 0.2917 -0.4577 0.2612 1.8349 -0.3959 1.5288 0.6029 2.2657 2.82 3.0036 3.0996 -1.3534 -2.3774 -2.4479 -3.078 -2.116 -2.4534 1.1975 4.8178 -3.3963 -4.4154 -4.4202 0.3978 1.193 -1.0937 -1.795 -1.0119 -1.6969 0.9112 -1.7569 0.8686 0.1201 -0.1127 1.3337 0.1144 -1.8436 0.848 -1.1093 0.7646 1.2217 -1.4838 1.5632 1.6965 0.2309 0.2416 1.5999 1.2848 0.1274 1.3794 -1.1387 0.9743 0.8722 0.3056 0.5191 0.5809 0.9219 -2.7565 0.0933 -2.7799 0.8162 -1.0336 0.4122 -1.4376 -0.7148 -2.2702 2.379 2.7451 -0.6004 0.8949 2.6165 0.9334 -0.8006 0.9716 2.0455 2.0008 1.0056 -0.3274 -0.334 0.3253 -0.8178 0.047 1.5281 1.5606 0.1376 -3.5465 -2.92 -3.7358 -2.6469 -1.9781 1.7006 -1.6119 0.9798 -2.3223 -2.4386 -3.1615 -2.1167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 034213E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.1723 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.367 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13150687 139 17630056086449425364 13782708 43 15267056004615246039 14068700 675 17059789831984012712 14931854 50 18336560347602295694 15082195 135 17894351089941753245 15183329 4 18334016068883809869 15324884 4 17611770172553997200 15475509 35 14548743872287796214 15961568 22 15936410052493736039 16992610 120 10878554384228900946 20567600 234 8718822107363152443 20775438 99 17558812117207373582 21307412 95 17917160476198505823 21641784 216 18260824866022265965 21792938 703 17060051622630403583 221357 26 18410564081606025065 23522609 53 18059311954299082713 23559900 14 18199755902227867472 23569943 247 16772969008038265487 3004659 81 17846781814550341007 3472631 163 15430043205242155958 34797466 226 18337105795912106181 376196 1 17548127188127279616 4066623 53 18260830397855922924 463206 1 16773799233294060151 465052 167 13326861024045774344 5718773 13 16701750354145702590 59682541 52 17894635812457071278 86090 222 15195023621523760588 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 18.12 2.92 2.25 26.69 0.28 1.61 -5 16.1 -5.29 -1.23 -2.27 0.19 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1285.146 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.8 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 8 3 6 10 12 9 11 13 14 5 4 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.68 11 0.33 12 0.3 13 -0.03 14 0.28 15 0.27 16 0.57 17 -0.15 18 0.62 2 -0.57 20 -0.01 21 -0.15 23 0.3 24 0.03 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 42 0.15 45 0.15 46 0.37 47 0.4 5 -0.81 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.47 7 -0.73 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 5 5 8 9 10 11 rings 5 6 8 9 12 13 rings 6 24 26 27 28 29 30 rings 6 6 13 17 18 20 21 rings 31 4 4 0 0 0 0 0 1 2