60575692 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 20 21 21 22 22 23 23 25 25 25 26 26 27 27 28 28 28 29 29 30 12 13 19 25 18 24 10 18 41 20 24 47 8 9 10 11 12 31 32 13 33 34 35 36 14 15 37 38 39 40 16 42 17 43 19 44 19 45 20 21 22 46 23 26 24 27 28 48 49 29 50 30 51 52 53 54 30 55 56 1 1 1 1 2 2 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 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -4.8127 -2.4126 0.5121 2.9249 -0.1622 1.8835 -2.6034 -3.9237 -2.4305 -1.4416 -2.5516 -5.1023 -3.6723 -1.8032 -3.2532 -1.7561 -3.2062 0.7057 -2.4576 1.9346 3.0624 4.2877 4.2602 2.9793 -2.2378 5.4921 5.4221 -2.9061 6.6519 6.6166 -3.7756 -4.1791 -1.5416 -2.2978 -1.5716 -1.3995 -5.9816 -5.3704 -3.8714 -3.5312 0.1412 -1.2231 -3.83 -1.1369 -3.7509 3.1116 0.9909 -2.7007 -1.1669 5.5417 5.4168 -2.4821 -3.9758 -2.7823 7.5849 7.5223 -2.6778 3.8775 -0.7573 -0.118 -1.8705 -0.5974 -1.8042 -2.4463 -2.3107 -2.3477 -0.2638 -2.2012 -2.0376 0.4638 0.4004 1.8555 1.792 -1.1155 2.5196 -0.7548 -0.5906 -0.2293 -0.0627 -0.2569 4.5931 -0.0467 0.2821 5.946 0.2975 0.4613 -3.5348 -2.1381 -1.9343 -3.4023 -2.0693 -3.4425 -2.7441 -1.14 -0.9668 -2.4537 -2.1976 0.0039 -0.1251 2.3822 2.3042 -0.7179 -0.7142 4.0724 4.7243 -0.1693 0.4145 6.5121 5.8311 6.5274 0.4383 0.7292 1.5224 -0.5461 -2.5379 2.6917 -0.6032 0.693 -0.2151 -0.7321 1.246 -1.0774 -0.3054 0.2101 2.0904 0.6198 -1.3116 0.5389 -1.3927 -1.3748 -0.4674 -0.6687 -1.3696 -0.6529 0.7419 1.4737 0.6761 -1.3405 1.4387 0.5554 -0.6437 0.7411 -0.7841 -1.75 1.7575 1.211 -2.1301 -1.0347 -0.1513 0.2588 2.2074 3.0932 0.3085 1.4096 -2.0638 1.2591 -2.1811 -2.4456 1.1613 1.5238 0.8662 -2.4198 2.5169 -0.2806 0.3513 1.4734 -1.1818 1.2777 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039C4FCC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 94.4015 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.779 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10937287 8 17835800794640875541 11059845 2 17833240075409554322 11578080 2 17987533515459295595 11595378 159 18335975433101875626 12107183 9 17830442887642960034 12107698 1 18261956361817015080 12236239 1 17385718132203765598 12596602 18 17676203623989078846 12788726 201 18259981591673312323 133893 2 17547287170112700087 13583140 156 18201144499894405410 14068700 675 17604714520043404627 14347329 18 18200025132722445536 14565420 104 17618794552986408257 14856354 85 18265338489939761998 15163728 17 18052816944748140748 15439362 3 17691687788502779948 15684970 41 17905624532927530387 17844677 252 18410012174276947542 20600515 1 18054254243191091243 21033648 29 17846203467487368890 21033650 10 18263947496234847222 21304303 282 17897143755714244701 2132832 1 18041284377737543284 21792961 116 17775011185697102982 22956985 138 17035015940487089235 23559900 14 15648176485303012479 3380486 145 18271530883698063231 3418910 222 18115881870339795964 376196 1 17623566450345339373 4616759 239 17387123385848190048 469060 322 18337127742714993395 497634 4 17312816095934562846 508706 21 18201993301132480884 7226269 152 18260261941911708679 7288768 16 18120657929342908997 7808743 9 18339362938074614660 9849439 229 17906168456297130277 9981440 41 18198048197535202239 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 583.95 13.26 4.86 1.92 21.61 10 0.37 -1.62 1.96 -11.38 0.96 0.52 -0.71 1.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1264.34 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 316.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 17 64 18 53 37 59 48 62 52 33 40 19 65 38 12 5 29 54 30 60 67 28 16 11 13 15 66 20 63 7 25 34 68 23 9 55 27 22 24 50 32 14 49 47 45 6 3 43 36 26 51 58 31 46 44 56 57 10 8 21 61 35 42 41 39 1 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.56 10 0.3 11 -0.14 12 0.28 13 0.28 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.62 19 0.08 2 -0.36 20 0.12 21 -0.18 22 0.03 23 0.09 24 0.54 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 5 -0.73 50 0.15 51 0.15 55 0.15 56 0.15 6 -0.54 7 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 1 7 8 9 12 13 rings 6 11 14 15 16 17 19 rings 6 22 23 26 27 29 30 rings 6 6 20 21 22 23 24 rings 30 0 0 0 0 0 0 0 1 4