68493777 -OEChem-05042401223D 85 86 0 1 0 0 0 0 0999 V2000 -0.3036 3.7102 -1.5501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4516 4.9857 0.7934 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5560 -0.1636 0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9718 -0.0451 -2.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -0.7704 2.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3000 -1.4951 0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 -4.6519 -0.7509 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2556 -2.3352 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4822 1.1372 0.3721 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7605 -2.9334 0.7169 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7587 -0.6127 0.3381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7372 2.9968 -0.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4709 2.8823 0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 1.7468 0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9355 3.7755 0.2019 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7575 2.9932 1.2542 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5942 1.6535 1.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 1.9035 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 1.7934 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3403 0.3372 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 3.8908 1.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3124 0.4900 0.9648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1917 -0.5946 0.3374 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6010 0.1593 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5516 -0.8536 1.5849 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 3.4800 -2.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 -1.0831 -1.0713 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3341 -0.0212 1.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8571 -2.1250 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1052 -1.2409 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -2.3139 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3515 -1.5153 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4865 0.9610 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.7797 -1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 -3.9731 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4952 -1.1444 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 -0.5736 -3.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1150 -4.1613 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4999 -3.0388 -0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9327 2.3061 -1.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4686 -5.4990 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8274 2.7226 -2.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 1.9870 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 3.8321 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1143 2.6858 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8848 0.8107 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6233 4.0972 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0958 2.7003 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1725 1.7445 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2658 2.5115 1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 2.8775 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 1.8045 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7897 1.1284 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1970 2.0469 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5011 4.3153 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3739 4.7205 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4385 3.3245 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 4.7600 1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1321 -1.4533 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6661 3.8602 -3.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 4.0235 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3541 2.4119 -2.8059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -1.9223 -1.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7612 -0.8648 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5998 0.7221 2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -0.3634 2.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2111 2.0881 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -3.2202 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -0.7086 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -2.5880 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3726 0.4655 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1067 0.3659 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6207 -3.5930 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 -1.1280 -3.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0163 -1.2125 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2710 0.2647 -4.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1169 -2.1580 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3843 2.9748 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0099 -6.2642 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 -5.5352 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 -5.7659 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5838 -1.1971 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9060 0.3810 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1779 3.7086 -2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3927 2.0950 -3.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 58 1 0 0 0 0 3 23 1 0 0 0 0 3 36 1 0 0 0 0 4 27 1 0 0 0 0 4 37 1 0 0 0 0 5 25 2 0 0 0 0 6 30 2 0 0 0 0 7 35 2 0 0 0 0 8 36 2 0 0 0 0 9 24 1 0 0 0 0 9 33 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 70 1 0 0 0 0 11 36 1 0 0 0 0 11 82 1 0 0 0 0 11 83 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 16 48 1 0 0 0 0 17 20 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 22 2 0 0 0 0 19 54 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 59 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 40 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 34 39 1 0 0 0 0 34 73 1 0 0 0 0 35 38 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 38 39 2 0 0 0 0 38 41 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 42 84 1 0 0 0 0 42 85 1 0 0 0 0 M END > 68493777 > 1 > 1 3 8 10 6 9 7 5 2 4 > 51 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 20 -0.12 22 -0.28 23 0.42 24 0.11 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 0.51 34 -0.15 35 0.62 36 0.78 37 0.28 38 -0.12 39 -0.15 4 -0.56 40 -0.29 41 0.14 42 -0.3 5 -0.57 54 0.15 58 0.4 6 -0.57 67 0.4 68 0.15 69 0.15 7 -0.57 70 0.37 73 0.15 77 0.15 78 0.15 8 -0.57 82 0.37 83 0.37 84 0.15 85 0.15 9 -0.87 > 8.8 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 42 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 6 20 24 25 29 30 31 rings > 42 > 6 > 0 > 3 > 0 > 0 > 1 > 824 > 041521D100000001 > 122.8132 > 71.054 > 10190206 1 18265341776037740300 11479125 193 16300653104028091300 11513181 2 18200033919887858342 12422481 6 18055926399014402393 12677640 9 18053660567347849399 13627167 48 18334862701965280854 14394314 77 18341898519584364769 14400156 266 17632285827505485055 14790565 3 18412549782557508874 14840074 17 18409451400959478169 15001296 14 18265324191428390608 15320467 1 18413386561829026379 15538507 32 18267306624528194016 17899979 19 18408040728364006901 19311894 1 18052543458858688398 19611394 137 18116443724870965283 20764821 26 17620737406594742334 373842 8 18269552729383205281 463206 1 18194393631395414313 50677037 204 18267019634660065608 5776283 40 18199474440621394688 581034 39 18412268307406653268 > 802.44 15.15 6.98 2.15 5.06 2.18 1.25 -2.06 1.86 -0.42 0.93 -0.74 -1.28 -3.24 > 1640.736 > 459.3 > 2 5 10 $$$$