60185777 -OEChem-05062404393D 83 87 0 1 0 0 0 0 0999 V2000 0.2331 0.4763 0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6885 -0.2044 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3635 -1.2725 -2.8808 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6869 -1.6163 2.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8201 -1.7370 -1.1512 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4922 0.3006 1.5898 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8091 -1.5238 -0.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4962 -1.8280 1.0239 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1936 -0.4958 1.7650 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7225 -2.3249 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4214 0.0445 2.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2435 -2.0937 -2.0869 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9064 -2.9345 2.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9259 -0.5564 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7900 -0.8069 -1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4016 0.6553 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0213 1.5246 1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5805 0.3987 0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7476 1.9275 -0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8075 -0.9759 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 2.3461 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -0.8625 -2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -2.7434 -3.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -0.7127 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5690 1.6722 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1637 -0.6686 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7809 -2.9157 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4772 1.2045 1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2677 2.7443 -1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8882 -1.5896 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 3.5724 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 0.6051 1.9188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 3.9628 -1.8071 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7624 -0.7714 1.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5369 4.3745 -1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4679 0.1065 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4432 -2.0852 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 0.7841 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 0.1406 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1408 1.4961 -1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3877 0.8524 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8630 1.5302 0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3192 -1.6781 0.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 -0.6777 2.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6187 -2.1340 0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6697 -3.4102 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1796 0.9699 3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -0.6562 3.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8919 -2.8431 -1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7075 -2.6671 2.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2347 -3.8236 1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0501 -3.2295 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8222 1.1182 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3988 2.1579 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2038 -0.2002 -1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6267 -0.2789 -3.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9444 -2.0614 -3.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -3.1375 -3.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9989 -3.5849 -3.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 1.7853 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.8796 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3654 2.3929 1.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -0.1633 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4268 -3.5169 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -3.0498 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7948 -3.2186 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 2.2794 1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 2.4350 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0507 -2.6612 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 3.9151 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 1.2221 2.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 4.5879 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6110 -1.2172 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 5.3216 -1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 -0.4670 -3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1473 -2.6221 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8722 -2.0598 -1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5198 -2.6731 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3893 0.7641 -2.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8654 -0.3849 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5110 2.0235 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9524 0.8763 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7959 2.0836 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60185777 > 1 > 1 39 11 41 23 26 21 40 20 28 17 42 35 38 36 27 22 3 14 15 5 6 18 33 8 30 29 9 24 25 37 2 19 32 16 31 10 7 12 13 34 4 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 03965CB100000001 > 136.8217 > 55.912 > 10930396 42 18190151591736089656 11456790 92 17822295643719665977 11578080 2 17387145367031582460 11828532 37 17604442894207107665 12107698 1 18335134272463056821 12422481 6 18202561761718301340 12608794 3 18263906886896875518 13782708 43 17386013922248355099 13811026 1 18338230453671105827 14295345 954 18272649009091594689 15183329 4 18411709772764534713 15840311 113 17775283837487031166 15849732 13 18342451548041350208 18365409 1 17131257078187542911 19319366 153 17059772209596542007 20511986 3 17774991423487333786 20715895 44 18060140933803559375 20764821 26 18118148907816381413 21033648 29 16805895103143448577 21223535 225 18114731626478789061 22223350 30 16734131100559286177 24893992 56 18113620084836903963 25223398 141 17630876300105350535 404807 78 12535047780816301173 44880168 125 15140673700610808979 57527306 92 18340757165799018120 57527358 35 17897450720620594099 6081469 158 18260830342252696218 6523845 18 16660638562648770531 > 825.92 16.32 3.95 2.72 18.64 2.91 1.25 3.51 -6.53 -2.99 1.85 -0.12 -1.28 -0.59 > 1783.201 > 452.2 > 2 5 10 $$$$