62543693 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 16 8 8 7 7 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 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 13 13 13 14 15 15 16 17 18 19 19 19 20 20 20 9 14 16 19 17 20 6 7 27 9 11 8 21 22 9 23 24 13 25 26 11 12 15 14 16 28 29 30 31 32 18 33 17 18 34 35 36 37 38 39 40 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 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 35 36 37 38 39 40 2.0394 -4.7147 -5.0448 4.4653 1.1509 5.7811 3.5949 6.6708 2.2316 -1.2328 0.0861 -2.3493 8.044 0.3722 -1.3987 -3.6318 -3.7976 -2.6811 -4.4586 -5.127 6.2539 5.6882 4.0403 3.4678 6.2054 6.7881 4.0475 -2.1855 8.5545 7.9656 8.6666 -0.2703 -0.5432 -2.7339 -5.4311 -3.9309 -3.9478 -4.6922 -4.6966 -6.1904 2.2581 1.2335 -1.5256 -0.0817 0.0245 -0.4424 0.3745 -0.9514 0.7609 0.1196 0.684 0.9557 -1.3551 1.9083 -1.2653 0.407 -0.9778 -1.8139 2.6367 -2.9495 0.431 -1.2224 1.2329 -0.4208 -1.8173 -0.1743 -0.8918 2.0265 -0.5053 -2.1565 -1.7156 2.6037 -1.9366 -2.8971 3.1403 2.9632 2.9433 -3.3682 -3.3893 -3.2108 -0.3767 -0.014 -0.0475 -0.1264 0.5741 0.3878 0.9481 -0.7435 0.4395 -0.0186 -0.008 -0.0114 -0.2292 -0.5747 -0.0351 -0.021 -0.0376 -0.0445 0.003 -0.0642 0.853 1.1536 1.4671 1.6937 -1.23 -1.5085 -0.5845 0.0272 0.2352 0.5123 -1.0541 -1.0969 -0.0458 -0.0584 -0.0005 -0.8997 0.9222 -0.9782 0.842 -0.0698 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03BA574D00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.1879 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.6 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 16877936165799389713 10411042 1 18266458896930968531 11128504 68 17313109661871303132 11315181 36 18059859454795560880 11524674 6 17203603775132787838 11545043 162 18130783473181745904 12236239 1 18040720260296568380 12403259 226 18197773504744505257 12507560 40 18201430445446755352 12916754 54 18336826519663271385 13009979 54 18410019865962819481 13288520 33 18411138043216990847 13402501 40 18272374144755452446 13533116 47 18196089069413847617 13675066 3 18059568130825986881 13685833 64 18343866641197613458 13862211 1 18333445448562202034 13914758 101 15410618017012620961 14251752 14 18041558032243289508 14420673 8 18411421674600028690 15042514 8 18195245753414199915 15183329 4 18187641380276266314 15196674 1 18337107963984529673 15537594 2 17895191061375252018 17093844 174 18411415090304264608 17492 89 18193276531744997255 17804303 29 18411979186866325545 17844677 252 18412548742695849496 1813 80 17530954813729288812 19784866 240 18412549842191191714 20374829 77 18409729543827440018 20612939 158 17458348593343017652 21150785 3 13912602796943926539 21267235 1 18335143128563970563 220451 1 18040714719598729298 22950370 63 18261108552679403368 2297311 6 18411420605258407200 23035841 295 18261392218258233602 23081809 10 17240759563169749360 23402539 116 18412258424165029604 23559900 14 18272643580569437496 3004659 81 18259704502474986054 312423 11 18042693969351747685 335352 9 18408882906762810925 4214541 1 18410571799435441497 4463277 17 18335139774532317176 465052 167 18272938262870847782 5104073 3 18340486772033487113 559249 180 18411136922241297030 59682541 52 13551458226245667674 6138700 20 18409167688848638226 9981440 41 16891454927562300849 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 16.58 2.65 0.74 27.8 0.03 -0.02 9.77 1.34 -3.75 0.3 0.51 -0.05 0.2 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 805.096 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 2 62 76 29 19 30 37 35 84 38 63 49 79 17 87 11 20 72 51 70 69 4 48 18 42 23 86 65 53 36 10 82 52 43 80 85 41 24 88 64 58 15 44 67 46 56 21 16 54 40 8 27 75 60 47 68 55 57 26 31 83 25 6 50 34 32 39 66 9 74 59 78 71 13 77 33 7 81 22 45 5 61 28 73 3 14 12 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.08 10 0.05 11 0.17 12 -0.15 14 -0.11 15 -0.15 16 0.08 17 0.08 18 -0.15 19 0.28 2 -0.36 20 0.28 27 0.36 28 0.15 3 -0.36 32 0.15 33 0.15 34 0.15 4 -0.9 5 -0.57 6 0.27 7 0.45 9 0.2 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 acceptor 5 1 5 9 11 14 rings 6 10 12 15 16 17 18 rings 20 0 0 0 0 0 0 0 1 1