60186260 -OEChem-05122406443D 62 65 0 1 0 0 0 0 0999 V2000 -1.7919 -3.8895 -1.8157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3179 -2.6758 -0.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 1.5200 -2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7460 0.2488 -0.6536 N 0 0 1 0 0 0 0 0 0 0 0 0 1.0809 0.6489 -0.9189 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0667 -3.2449 1.6584 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1082 -0.1801 -1.9044 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8420 -0.2993 0.3705 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8853 -1.6873 -1.6285 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8602 -1.7721 -0.0866 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2398 0.5302 -2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0389 1.6663 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5513 0.3078 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 1.9180 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0146 -2.5463 -2.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2743 -2.6006 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4652 1.2892 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4889 3.3928 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 2.0163 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8492 3.3753 1.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2648 0.5170 1.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.1951 -1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 1.3898 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5919 1.0625 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -3.1282 2.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0848 -4.0809 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4959 1.9275 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5722 1.2730 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9577 1.8266 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7561 -0.0269 -2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 -0.2006 1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0506 -2.0334 -2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8128 -2.2153 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8234 0.0246 -2.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0669 1.5532 -2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 2.2683 -0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3974 2.0377 -1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8131 1.5441 1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9953 -2.2302 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0231 -2.4893 -3.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4865 0.2080 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7046 1.4697 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5806 3.8711 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 3.9511 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6396 1.4559 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4410 2.1199 0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 4.2034 0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 3.4799 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8766 0.2617 2.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1140 1.1907 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5154 -4.4192 -2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9398 -3.7536 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5296 -2.0942 2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 -3.4758 3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 -3.6449 3.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9774 -4.1449 1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6769 -5.0851 2.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 2.8958 -0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4685 0.2898 1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5973 1.1621 -0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3753 1.9012 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9878 2.8213 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 51 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 32 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 50 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 2 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > 60186260 > 1 > 1 2 6 8 3 9 5 7 4 > 28 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.01 24 -0.15 25 0.3 26 0.3 27 -0.15 28 -0.29 29 0.14 3 -0.57 4 -0.81 49 0.15 5 -0.47 50 0.15 51 0.4 58 0.15 59 0.15 6 -0.66 7 0.27 8 0.41 > 7.8 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 cation 5 14 17 18 19 20 rings 6 5 13 21 22 23 24 rings 8 4 5 7 8 9 10 11 13 rings > 29 > 4 > 0 > 1 > 0 > 0 > 1 > 1 > 03965E9400000001 > 80.4495 > 45.676 > 107951 10 18410020939899211558 11115154 58 17478309286606351695 11823591 26 18341041935164026025 12160290 23 18190747637852574263 12293681 160 17905858703444848135 12788726 201 17977959199831825181 13135754 10 17678195973286719458 133893 2 17830418766510331631 14713325 29 17987511683507202703 14955137 171 17695631749285590039 15420108 30 18199459974950053893 15475509 84 17393346707206988883 16090146 7 17751068313925320298 16114785 44 18196377141560435345 17980427 26 18191577550125434463 21033650 10 18198361717500298676 21756936 100 18202556289376721404 23419403 2 17262222012495088967 23559900 14 17316781867389021857 3380486 145 17044006664500145946 3411729 13 18196936574104816209 35225 105 18199200640334283275 3610482 184 18190191251237779564 394222 165 18197499528294851561 5104073 3 17978248063002495017 563151 248 18412261722805381850 57527573 199 18341901775148501608 59755656 520 18272646840027569957 6669772 16 17846223202640678148 81228 2 18122896801077829077 9841814 1 17470468239659587577 > 564.26 9.58 4.99 2.25 7.68 4.74 0.37 -14.3 -3.35 -2.9 -2.11 -0.46 1.9 -2.21 > 1197.857 > 315.2 > 2 5 10 $$$$