11969567 -OEChem-05062403083D 92 96 0 1 0 0 0 0 0999 V2000 2.3630 -2.6691 1.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9918 3.7606 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 1.6832 -0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2756 0.7724 2.7677 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7193 -2.4410 -2.0186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 2.7150 2.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 3.9964 -0.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -2.1999 -3.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2816 -2.2035 -0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7671 -0.9369 -1.4267 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5918 -1.5144 2.7136 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5907 -2.6511 2.6459 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7027 -0.2350 1.9376 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2653 2.3653 -0.9193 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3192 0.2034 1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3295 0.3206 -2.0188 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3306 1.8454 -1.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7242 -1.4876 3.9305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9314 2.8501 -1.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2840 1.6001 0.7866 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4409 -0.4536 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9051 -2.4771 2.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6621 -1.9268 -1.0429 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6419 -2.8301 0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0664 1.8486 0.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0979 -0.1904 -2.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2616 -2.9571 0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7823 2.9277 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2443 1.7514 1.1257 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1030 -1.6837 -2.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1605 -4.2349 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2503 0.8622 -1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 1.9796 0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8134 3.2983 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5587 1.0168 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0747 2.5733 3.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9201 1.0469 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7745 0.0229 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1641 -0.0441 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7212 1.1593 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8791 -1.1609 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2363 -1.4445 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1233 -2.2081 0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9881 -1.4212 -1.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0739 -1.2286 -2.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6353 -3.3353 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3734 -0.3601 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3522 2.0155 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 -0.5721 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 0.2132 2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2107 0.0841 -2.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2549 2.3248 -2.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3019 2.1468 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9631 -0.6382 4.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 -1.4355 3.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -2.3901 4.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7021 2.7306 -2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4698 2.3473 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2719 -0.0781 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5219 -0.3276 -0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6515 -2.0244 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6441 -1.9384 2.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3290 -2.3989 0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0413 2.8595 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0456 0.2821 -3.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1784 0.0542 -2.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 -3.4991 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 1.0878 3.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2318 0.7542 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5286 -4.7409 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1930 -4.8619 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1771 -4.1857 -0.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6340 0.7950 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -0.1455 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0701 1.1905 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 3.3076 -1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8595 3.5273 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 4.1238 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 0.1036 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0348 2.9856 2.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 1.5327 3.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7567 3.1562 4.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2339 1.9328 -0.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4182 -0.8565 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4919 2.0804 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8086 1.1589 -0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2936 1.2353 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4013 -1.9517 0.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1251 -2.7799 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9391 -0.7585 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7471 -0.5859 -3.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3878 -2.1884 -2.7925 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 14 1 0 0 0 0 2 19 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 13 1 0 0 0 0 4 68 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 29 1 0 0 0 0 6 36 1 0 0 0 0 7 28 2 0 0 0 0 8 30 2 0 0 0 0 9 43 1 0 0 0 0 9 44 1 0 0 0 0 10 42 1 0 0 0 0 10 44 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 18 1 0 0 0 0 12 22 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 48 1 0 0 0 0 15 20 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 26 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 28 1 0 0 0 0 19 57 1 0 0 0 0 20 25 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 22 27 2 0 0 0 0 22 62 1 0 0 0 0 23 24 1 0 0 0 0 23 61 1 0 0 0 0 24 27 1 0 0 0 0 24 31 1 0 0 0 0 24 63 1 0 0 0 0 25 29 1 0 0 0 0 25 32 1 0 0 0 0 25 64 1 0 0 0 0 26 30 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 29 33 1 0 0 0 0 29 69 1 0 0 0 0 31 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 32 73 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 34 1 0 0 0 0 33 35 2 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 37 1 0 0 0 0 35 79 1 0 0 0 0 36 80 1 0 0 0 0 36 81 1 0 0 0 0 36 82 1 0 0 0 0 37 38 2 0 0 0 0 37 83 1 0 0 0 0 38 39 1 0 0 0 0 38 84 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 41 42 1 0 0 0 0 41 88 1 0 0 0 0 42 43 2 0 0 0 0 43 89 1 0 0 0 0 44 45 1 0 0 0 0 45 90 1 0 0 0 0 45 91 1 0 0 0 0 45 92 1 0 0 0 0 M END > 11969567 > 1.2 > 1 5 9 8 10 4 7 6 2 3 > 50 1 -0.3 10 -0.57 11 -0.04 12 0.09 13 0.38 14 -0.05 17 0.09 18 0.09 19 0.05 2 -0.3 20 0.28 22 -0.19 23 0.28 24 0.14 26 0.06 27 -0.29 28 0.72 29 0.42 3 -0.43 30 0.66 33 -0.28 34 0.14 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 -0.14 4 -0.68 40 0.14 41 -0.1 42 0.18 43 -0.01 44 0.3 45 0.18 46 0.1 48 0.1 5 -0.43 57 0.1 6 -0.56 62 0.15 67 0.15 68 0.4 7 -0.57 79 0.15 8 -0.57 83 0.15 84 0.15 88 0.15 89 0.15 9 -0.28 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 32 hydrophobe 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 40 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 42 43 44 rings 6 5 16 21 23 26 30 rings > 45 > 11 > 0 > 4 > 0 > 0 > 1 > 1 > 00B6A41F00000001 > 99.5459 > 60.903 > 10533779 47 14117524251212175575 10677351 14 17894623735604523357 10693767 8 18335424505141230504 11408170 132 17530956944201879445 11478447 147 14851897988668119679 12539747 72 11603409558320284825 13627175 4 17988915705176514159 13692115 27 17917710198196299465 14040221 304 17168426076979794660 14415361 349 17968940933058739847 15145343 6 12031519826556308975 15219648 73 18411698790627766959 15807756 48 18336265734890819523 17852330 31 12391506512609903501 20587220 46 17418383484930960422 20737093 15 17676478450594480779 21362857 166 18408885131201994052 25269216 80 17775292612711703312 57359948 33 13695857117600250769 > 868.27 33.94 4.81 3.41 125.3 0.62 -0.62 -30.91 26.27 -7.91 -0.54 -4.76 -1.52 -3.64 > 1807.018 > 492.1 > 2 5 10 $$$$