60187343 -OEChem-05072416553D 76 79 0 1 0 0 0 0 0999 V2000 -2.6278 3.7163 0.6275 S 0 0 2 0 0 0 0 0 0 0 0 0 -2.7885 4.2268 2.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6109 1.0011 -2.8066 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 1.2201 1.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 -1.6576 -1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2280 2.8566 0.3705 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1421 -0.4158 0.3117 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7094 -0.9035 0.8737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 1.4028 0.0535 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1980 0.9745 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0158 3.1686 1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 1.9973 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7104 1.1940 -1.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1021 5.0982 -0.4163 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8385 -0.2134 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2408 1.8389 1.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2251 1.2173 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1809 4.5512 -1.5111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 6.1254 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 5.7309 -1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1814 -1.3622 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 0.6124 0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8933 -1.9548 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5281 -3.0661 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6710 -3.6970 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6214 -1.8812 -1.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -2.8402 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1372 -3.6564 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2016 0.3550 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8147 -4.7348 1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7340 -5.6818 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -4.9846 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0881 -3.5850 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -2.9927 -2.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0682 -1.3182 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9922 -0.9726 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4034 -1.3696 -2.2937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 0.8678 0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 4.0581 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 3.2660 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 0.2171 -1.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2449 1.8764 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7918 2.6376 1.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 0.4227 -0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 2.1676 -1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 5.3821 -2.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6978 3.8306 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 4.1897 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9565 6.9282 -0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5254 5.7321 1.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0364 6.6031 1.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0811 6.5781 -1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 5.0100 -1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0399 6.1016 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2284 -1.5625 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -1.4303 -2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6653 -2.1582 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1122 -2.2189 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9170 -2.9905 1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -4.1224 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7176 -5.3040 2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 -4.2611 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1833 -6.4124 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 -6.2463 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5830 0.9939 -2.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -5.5861 0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5734 -4.4470 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 -3.3953 -3.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0956 -1.5669 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0374 -2.4022 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4175 -0.8435 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0149 -1.2785 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 0.1081 -0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0294 -1.9211 -3.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4299 -1.6906 -2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3808 -0.3001 -2.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 3 17 1 0 0 0 0 3 65 1 0 0 0 0 4 29 2 0 0 0 0 5 36 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 15 1 0 0 0 0 7 22 2 0 0 0 0 8 29 1 0 0 0 0 8 35 1 0 0 0 0 8 69 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 2 0 0 0 0 21 26 1 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 33 2 0 0 0 0 25 27 1 0 0 0 0 25 32 2 0 0 0 0 26 34 2 0 0 0 0 26 56 1 0 0 0 0 27 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 32 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 66 1 0 0 0 0 33 34 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 74 1 0 0 0 0 37 75 1 0 0 0 0 37 76 1 0 0 0 0 M END > 60187343 > 1.2 > 1 8 14 20 21 17 11 4 10 15 16 19 22 7 13 3 9 18 12 6 5 2 > 38 1 0.37 10 -0.14 11 0.41 12 -0.14 14 0.19 15 0.31 16 -0.15 17 0.28 2 -0.5 22 0.4 23 -0.15 24 0.03 25 -0.17 26 -0.15 27 0.14 29 0.54 3 -0.68 31 0.14 32 -0.29 33 -0.15 34 -0.15 35 0.3 36 0.28 37 0.28 4 -0.57 43 0.15 5 -0.56 55 0.15 56 0.15 6 -0.6 65 0.4 66 0.15 67 0.15 68 0.15 69 0.37 7 -0.62 8 -0.73 9 0.41 > 12.4 > 11 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 4 14 18 19 20 hydrophobe 5 6 9 10 11 12 rings 6 21 23 24 26 33 34 rings 6 25 27 28 30 31 32 rings 6 7 10 12 15 16 22 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 2 > 039662CF00000001 > 108.3575 > 55.902 > 10010297 198 17328584437323238167 10074138 170 18122029097266633176 11331351 85 18056769946916591699 11756154 5 18337938082431034818 11991303 11 18192438472341195302 12422481 6 17845381114178815286 13690498 29 18342183302160309182 13757389 114 18264784160069775124 13785724 45 18195819693466050650 14150023 79 17690834562710346441 15324884 4 18053634122722271113 15775530 1 18128837251754588055 21133410 230 18198649673197959374 21716022 299 17753909507979837260 22440779 20 18190198908805090258 24180151 248 18197229259637467212 24771293 8 16760840643312591744 3380486 145 17841690096609141222 4058900 60 17905600004294735604 4144715 1 17756145944881010739 504843 32 18192426373207410112 513202 73 18341618139829654122 563151 40 18055912091565988701 57816373 69 17979359986152553286 6679774 75 17542488449991773698 6695519 79 17404058862201707033 79837 15 18267857294372764833 > 726.87 11.83 10.22 2.08 23.49 11.35 -0.93 -17.92 1.47 -15.91 0.7 0.18 -0.5 4.17 > 1526.072 > 413.3 > 2 5 10 $$$$