60192490 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 63 64 65 16 9 8 8 8 8 8 7 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 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 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 22 22 22 24 24 25 25 25 26 26 27 27 29 29 29 30 30 31 31 32 32 33 33 33 34 35 35 36 3 4 8 22 34 21 58 23 28 33 13 14 16 18 23 17 20 25 23 30 57 13 14 15 16 37 38 39 40 17 19 41 42 18 21 43 20 24 26 44 45 29 46 47 27 48 49 50 51 28 52 28 53 54 55 56 31 32 34 59 35 60 61 62 63 36 36 64 65 2 2 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 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 18 9 21 17 43 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 63 64 65 1.4711 -6.3768 0.2732 2.7784 -1.8804 -3.0189 6.1654 1.5172 -1.1873 1.6488 -3.2791 0.803 0.4168 1.7034 1.5202 -0.333 0.8336 -0.5577 2.7942 2.8488 -0.585 1.2392 -2.545 3.9155 1.2985 3.9654 5.038 5.0613 1.1587 -4.3831 -4.8463 -5.006 6.1277 -5.9325 -6.092 -6.5555 -0.5726 0.5425 2.7506 1.3036 -0.9157 0.0622 -1.1139 -0.3573 0.1198 0.3118 2.0826 3.9245 1.6634 0.216 1.7688 3.9326 5.897 1.0162 0.322 2.075 -2.9928 -1.8815 -4.3892 -4.6546 7.0851 6.0449 5.3461 -6.5769 -7.401 4.5516 1.5577 5.0339 5.0822 -3.252 0.9549 -2.3051 2.8518 -0.4663 -2.5105 -1.171 0.9212 1.9143 2.0514 -0.3576 0.5534 -1.5479 -1.7874 -0.5799 -1.9505 -2.6957 4.7321 -0.1426 0.211 -3.9028 -2.5583 -0.3852 -1.7498 6.188 -1.0456 0.2194 -2.1871 -3.7083 0.3431 -2.0636 -0.7986 2.3737 1.5651 1.8119 2.5829 1.4382 0.1259 -2.2488 -2.1487 -3.5279 4.2208 4.2467 1.2798 -4.2292 -4.0362 -4.4853 -3.6238 0.2337 6.2774 6.6901 6.7238 -2.1271 -3.8194 1.141 -3.1787 -3.9798 -4.2827 -3.9683 -2.9523 -0.7021 -0.3069 1.8606 -0.9647 -0.638 -2.4807 -1.4922 1.7324 -0.4101 -1.442 -0.1224 -0.5956 -1.1224 0.0031 -1.6697 -0.6052 -2.0896 -0.6483 -1.1378 -0.0263 0.2637 -2.3656 1.4442 -1.1882 0.3002 0.0717 0.851 0.8877 1.1574 1.8458 0.2843 0.646 0.789 1.9836 1.5124 1.6555 2.017 -0.0979 1.0324 -1.8687 -2.5416 -2.3656 -3.0185 -0.316 -3.2865 -2.2956 1.7178 1.9443 0.1103 1.0491 0.0561 -0.7243 1.0385 1.1355 2.9271 1.3496 1.578 -0.781 -3.2703 0.3078 0.5151 2.4405 1.0546 2.7056 2.0488 2.6917 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039676EA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.5102 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.173 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17542199286854316784 10258939 38 16298380275969693036 11456790 92 18263658277859903105 12422481 6 18340769252111782519 12633257 1 18333740121847182795 12788726 201 18339075983457495796 12988421 55 17548115084519262893 13008946 113 18187937208739418629 13540713 5 17912637196798779111 13782708 43 17022619771343568995 14739800 52 17984147238631100737 14849402 71 18191879022169454724 14950920 106 18336273444140422315 14955137 171 18410015429303359158 15324884 4 17388503212088469908 15347590 135 18114729483479486914 15475509 84 18337116665968462789 15815584 197 18125723392244247687 15927050 60 17833840743565516326 19319366 153 17835244828367353821 20642791 268 18201432627321621438 20739085 24 18129114337379931343 21033648 29 17346036662936063547 21796203 349 18336559269296557002 23559900 14 17531241799291257415 2747138 104 18263352600505004970 2838139 119 13398632719022314379 3380486 145 18196911323691643702 3552219 110 18114474353710719926 44802255 64 11670910832634466290 563151 40 17539989681063182564 58083652 198 18262782034857006006 6009941 240 17242160258841379599 6058803 2 17841138163041561055 6086070 43 18342458149759759413 6703917 75 17251481153918181052 79837 15 17331668060633086888 9896288 288 17834945379205931562 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 688.17 13.18 7.27 2.19 14.76 13.43 0.24 -11.26 -12.85 -8.48 -2.04 1 -0.46 -2.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1478.058 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 387.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 91 26 6 81 64 41 65 72 23 95 100 54 44 114 47 42 84 106 90 76 61 62 32 113 77 11 69 111 70 108 85 58 51 24 101 31 104 83 16 56 110 98 4 39 38 21 27 19 7 57 102 29 68 22 25 46 92 96 75 99 45 80 74 49 94 59 40 50 37 30 103 109 105 86 93 12 33 52 14 71 107 73 67 97 20 89 88 34 35 15 13 87 10 43 55 112 82 53 18 79 8 28 60 9 63 78 36 17 48 5 3 66 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 1.33 10 0.05 11 -0.55 12 0.16 13 0.31 14 0.31 15 -0.16 16 0.3 17 -0.33 18 0.48 2 -0.19 20 -0.15 21 0.28 22 0.11 23 0.69 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 3 -0.65 30 0.12 31 -0.15 32 -0.15 33 0.28 34 0.19 35 -0.15 36 -0.15 4 -0.65 48 0.15 5 -0.68 52 0.15 53 0.15 57 0.37 58 0.4 59 0.15 6 -0.57 60 0.15 64 0.15 65 0.15 7 -0.36 8 -0.75 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 10 cation 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 4 8 12 13 14 rings 5 10 15 17 19 20 rings 6 19 20 24 26 27 28 rings 6 30 31 32 34 35 36 rings 6 9 12 15 16 17 18 rings 36 1 1 0 0 0 0 0 1 2