2317686 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 66 67 68 16 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 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 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 8 8 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 26 26 26 27 27 27 29 29 29 30 30 30 31 31 32 33 33 34 34 35 35 36 25 31 14 15 7 12 13 22 26 27 25 32 28 9 11 9 10 37 38 16 11 39 40 17 14 41 42 15 43 44 45 46 47 48 18 49 19 50 20 21 25 28 23 51 24 52 23 24 53 54 29 55 56 30 57 58 59 60 61 62 63 64 32 33 34 35 65 36 66 36 67 68 1 1 1 1 1 1 1 1 1 1 2 1 3 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 9 7 8 16 49 18 2 1 17 11 50 19 25 28 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 57 58 59 60 61 62 63 64 65 66 67 68 3.9587 0.216 0.8448 -6.3045 3.9628 6.7865 0.8436 -0.026 -0.3857 1.5015 1.8987 1.4609 0.4044 0.5354 -0.4757 -1.6456 3.288 -2.8586 4.341 -3.4052 -3.4322 -5.1427 -4.5544 -4.5816 4.0923 -7.5115 -6.3023 5.6897 -8.361 -5.8629 3.6941 3.7316 3.4695 3.5371 3.2801 3.3131 -0.4149 -0.4313 1.7117 1.7746 2.4149 1.6625 -0.1422 1.2928 -0.3919 1.0285 -0.7192 -1.4208 -1.8557 3.5089 -2.9548 -3.0057 -4.9714 -5.0329 -7.2881 -8.0942 -5.6472 -7.3074 -9.2843 -8.6339 -7.829 -5.8819 -4.8438 -6.5218 3.4422 3.5605 3.1047 3.1635 1.5047 -6.0497 -3.324 1.5692 1.5316 -1.4931 -1.961 0.279 -1.1816 0.3135 -1.1299 -4.145 -4.0666 -5.3073 -5.2319 -1.6338 -1.4844 -0.8002 -0.6378 -0.4359 -0.3945 0.7698 0.3542 0.3954 0.7764 1.0881 2.8874 -1.1135 0.3192 3.9247 3.0201 2.835 4.282 3.9541 5.3727 5.2131 0.8107 0.76 0.7931 0.88 -4.5354 -3.5626 -3.4305 -4.4461 -4.9568 -5.9872 -5.8571 -4.8956 -2.6979 -2.5488 -0.7515 -0.6817 0.6459 0.7016 0.4493 1.931 2.9333 3.1408 -0.0253 0.9431 -0.5588 4.9241 3.7301 3.9309 4.414 3.8406 6.358 6.073 -1.5459 -0.0784 0.124 -0.0435 1.0331 0.0454 0.0753 0.0008 0.0493 -0.008 0.0434 -0.9185 1.305 -1.2579 0.8685 0.0636 0.0529 0.0359 0.0204 -1.1848 1.2308 -0.0167 -1.2112 1.2042 -0.016 -0.6859 0.5588 0.0343 0.3076 -0.4566 -0.7672 0.6181 -1.341 1.4566 -0.4887 0.8922 0.8776 -0.8978 -0.955 0.8807 -0.5448 -1.825 2.0105 1.8244 -1.727 -1.9597 1.7333 0.4291 0.0854 0.0996 -2.1221 2.1882 -2.1716 2.1445 -1.5481 -1.0768 1.4364 0.9174 -0.1686 1.1651 0.6891 -0.0108 -0.8073 -1.3313 -2.4183 2.5368 -0.9123 1.5394 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00235D7600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 133.2535 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 102385 1 18050565442147158882 10673678 19 18411984689283732761 10937287 8 18339642364224934863 10985338 15 17763506010769677919 11059845 2 18051947493871907032 11456790 92 18188205408298284104 12925494 130 18266176330167635616 13835254 42 17688876757977801010 13878862 14 18335967753241707397 13944108 23 18119253869820751996 14068700 686 18337398240335699659 14790565 3 18410856607290813223 15439362 3 18340203107082579056 15484559 13 18342183237103024718 15979999 66 17909557159634070422 16988056 13 18194965128064950092 19319366 153 18343860022494527335 19427546 62 18410292549098952199 21033648 29 18263076768292115192 21716022 299 14691183318443382998 22122407 14 18339371781807961993 22311459 1 18339078186026989323 23559900 14 18270120253476829322 27425 322 18342459283240924023 2838139 119 18412259515804277453 3178227 256 18334295332158390386 376196 1 18334858346204284667 44062 13 9436644861836008192 44317340 157 18271810180814734845 4625314 4 18409728457580639415 5109719 28 18410866460293839769 5219985 13 18339361997650421549 550186 72 17113536472162020080 6057620 51 18197482117568851583 6371009 1 18342175548826663128 6371380 46 18410857659837284562 9849439 229 18265892643425191977 9961470 85 18269829994786083872 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 718.92 16.67 8.61 1.22 29.14 3.69 -0.06 -17.47 -0.42 -7.69 -0.02 -0.21 -0.24 0.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1548.063 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 398.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 2 4 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 44 1 -0.08 10 0.14 11 -0.14 12 0.37 13 0.37 14 0.28 15 0.28 16 -0.18 17 -0.15 18 0.03 19 0.11 2 -0.56 20 -0.15 21 -0.15 22 0.1 23 -0.15 24 -0.15 25 0.33 26 0.37 27 0.37 28 0.49 3 -0.84 31 0.04 32 0.23 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.84 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.56 65 0.15 66 0.15 67 0.15 68 0.15 7 0.1 8 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 2 acceptor 1 3 cation 1 4 cation 1 5 acceptor 1 6 acceptor 5 1 5 25 31 32 rings 5 7 8 9 10 11 rings 6 18 20 21 22 23 24 rings 6 2 3 12 13 14 15 rings 6 31 32 33 34 35 36 rings 36 0 0 0 2 2 0 0 1 1