57440258 -OEChem-05092416183D 56 58 0 1 0 0 0 0 0999 V2000 -2.3797 -2.4469 1.3968 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -0.3675 -1.8743 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6977 0.1372 -0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 3.3409 0.2994 N 0 0 2 0 0 0 0 0 0 0 0 0 4.1392 -1.6818 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3586 1.5224 -0.5428 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0535 1.8973 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 -0.7694 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0727 -0.2034 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2704 1.6349 -2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8138 -1.9866 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5050 -1.3645 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5212 3.6820 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6670 -0.5172 -0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 0.5763 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6973 3.8549 1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7223 -1.4165 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 -2.8855 0.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8694 -1.7017 0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.6003 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 5.1868 0.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4184 0.2341 -0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8217 -0.9043 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0353 -1.1148 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5070 -1.4582 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1296 -0.2505 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 -0.3978 1.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1474 2.1937 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 1.6848 -0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 1.4398 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1162 2.6827 -2.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 1.2973 -2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4541 1.0687 -2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9300 3.2121 1.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1166 3.3249 -0.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8447 0.1974 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8359 1.4890 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7408 3.5312 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7459 4.9485 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 3.5360 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -3.8234 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 -2.5918 1.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2948 -3.3437 0.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 5.6979 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 5.6125 1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 5.4205 0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1542 0.8628 -1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8727 -1.1730 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 -2.2342 0.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 -1.3174 -1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0694 -2.3677 -0.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1495 -0.1116 -0.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5662 0.6559 -0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1717 -0.4500 1.9846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7238 -1.3008 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6852 0.4634 2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 24 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 49 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 22 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 24 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 57440258 > 1 > 1 18 14 16 12 9 17 15 5 11 20 4 19 10 7 6 13 3 2 8 > 31 1 -0.2 11 0.1 12 0.1 13 0.27 14 -0.15 15 -0.15 16 0.27 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 22 -0.15 23 -0.15 24 0.54 25 0.3 3 -0.57 36 0.15 37 0.15 4 -0.81 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.37 5 -0.73 6 0.37 7 0.27 8 0.1 9 0.1 > 8.4 > 8 1 2 acceptor 1 27 hydrophobe 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 14 17 18 20 rings 6 9 12 15 19 22 23 rings > 27 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 036C780200000001 > 106.7044 > 40.626 > 10006869 2 17907578021929814305 10670039 82 18266757805348505652 10930396 42 18192123058754484440 1100329 8 18338516455575280762 11646440 116 18410304605014019899 12035758 1 18410854407945882818 12166972 35 17967537857236483788 12236239 1 16877662366209188226 12293681 160 18190173486851271707 12516196 113 18413671301070572023 12788726 201 18191867829595204643 13140716 1 18191024710656942347 13402501 40 18410569617665609480 13540713 4 18044374062274907035 140371 6 18341063951123524650 14040221 97 17970910192913066300 14787075 74 18335141977085435014 14790565 3 17258780318010237881 15131766 46 16414612987484301538 15230672 131 17688875659231428420 15775530 1 17685229652159231115 15927050 60 17765434640454643676 17980427 23 17632032887457791875 1813 80 17703243840246483485 18393751 57 17917131902234622842 20600515 1 18189919576647742991 20642791 105 18041553625142795828 20642791 13 18200317597929700672 20832881 197 18410864261075502429 21029758 11 18410578370724737867 21344244 246 17981593077620362511 23402539 116 18259984872664810143 23419403 2 18335969956976337149 23557571 272 18339931394339328414 23558518 356 17832723274236695118 23559900 14 18410567418763601763 283562 15 18264211309414583962 3298306 158 17908431590455267100 392239 28 18411141303492898784 469060 322 18189064096662201464 5171179 24 18050294961505959035 532947 4 18268430324709452921 59755656 215 18335426708260013310 6004065 56 18342450495569004607 7226269 152 18261114058353067482 7399639 24 17917148278617829782 > 538.68 11.51 4.93 1.34 6.55 7.92 -0.19 -6.34 -0.04 2.36 2.2 0.38 0.22 1.48 > 1120.187 > 308.5 > 2 5 10 $$$$