60194054 -OEChem-05072417213D 82 86 0 1 0 0 0 0 0999 V2000 -7.0618 -1.6019 -1.8760 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0693 -0.7556 -2.0796 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4281 -2.3454 -0.6488 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 0.0070 1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0960 0.1426 -2.7967 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0418 1.0056 -2.7009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 1.5041 1.8493 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2618 1.6653 -1.2630 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 1.5388 -0.7409 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8764 -0.6248 1.5086 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9809 -0.0626 0.6064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2086 1.7081 1.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4135 0.1904 1.3072 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2682 2.2894 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0935 1.9392 -2.0948 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6700 -0.3679 2.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2372 2.5372 2.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4233 0.5711 -0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 0.7630 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 -0.5689 -0.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -1.3364 2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1111 -0.2633 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1190 -1.8150 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4069 1.0646 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2984 -2.1786 0.8254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 0.6629 -2.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5313 2.5653 -3.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3528 2.8637 -1.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0183 -0.9901 1.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2323 -2.6680 -1.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5643 1.7066 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6055 -3.4004 0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0248 -1.9643 0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8920 0.3748 1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1793 -0.3614 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4460 0.9671 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 -3.8723 -1.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7187 -4.2377 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3334 0.3446 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3137 -0.1879 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6790 1.2909 1.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6396 0.2258 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9723 -1.2029 -1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0051 1.7048 1.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9854 1.1722 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 1.8563 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3796 -0.3404 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0928 3.3616 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 2.2086 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 2.6775 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 -1.2967 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8850 0.3071 3.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1917 3.6076 2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6108 2.3345 2.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1579 2.3641 2.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5249 -1.8240 2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1369 -1.2756 2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2963 0.0398 -3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7804 0.0568 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0752 1.8799 -4.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1748 3.4345 -3.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 2.9133 -3.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3542 3.1134 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6672 2.8892 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 3.5723 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8244 -2.0270 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8653 -2.4002 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7797 2.7415 0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -3.7136 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8045 -1.8994 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0417 -2.3387 1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3379 -2.6723 1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8796 -0.9175 2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3535 1.4371 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6240 -4.5243 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -5.1769 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5291 0.1725 -2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8057 -0.7813 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9719 1.7212 2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4207 -0.1747 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2764 2.4369 2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0180 1.4934 1.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 43 1 0 0 0 0 2 43 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 77 1 0 0 0 0 7 34 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 37 1 0 0 0 0 30 67 1 0 0 0 0 31 36 1 0 0 0 0 31 68 1 0 0 0 0 32 38 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 40 43 1 0 0 0 0 41 44 1 0 0 0 0 41 79 1 0 0 0 0 42 45 1 0 0 0 0 42 80 1 0 0 0 0 44 45 2 0 0 0 0 44 81 1 0 0 0 0 45 82 1 0 0 0 0 M END > 60194054 > 1.2 > 1 67 59 43 34 66 44 17 52 9 70 35 26 27 16 18 28 53 47 29 68 45 36 10 61 32 33 23 14 37 15 8 19 49 60 62 13 38 51 4 64 46 57 20 40 65 5 31 55 54 56 41 25 50 24 30 11 63 6 42 12 69 22 7 21 3 71 58 2 39 48 > 55 1 -0.34 10 -0.66 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 -0.24 19 0.71 2 -0.34 20 -0.05 21 0.42 23 0.05 24 -0.15 25 -0.14 26 0.28 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.3 34 0.69 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.12 4 -0.56 40 -0.14 41 -0.15 42 -0.15 43 1.16 44 -0.15 45 -0.15 5 -0.57 6 -0.68 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.37 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 9 0.05 > 9.2 > 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 5 9 18 20 22 24 rings 6 22 24 29 31 35 36 rings 6 23 25 30 32 37 38 rings 6 39 40 41 42 44 45 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03967D0600000001 > 138.9214 > 55.912 > 11421498 54 18131343086478392556 11513181 2 18057053406168440031 11828422 8 15216154173435771822 12422481 6 18113339713313366584 14117953 113 18336276678255732940 15183329 4 18336558161469242633 15444296 9 18114178614720533182 15968369 153 17749959839233742981 18365409 1 18128537248246946295 18608769 82 13614232706990598613 20511986 3 17988644060499020745 20587220 17 18129945555322499133 20715895 44 18260839206447893402 21223535 225 17458622251880546341 21792965 78 16153971461821727858 24893992 56 14779555604297041041 25222932 49 17632850936761812647 27425 322 17131254875127529344 394071 54 18113910346747099789 5081480 168 17676497108084434191 6081469 158 16588020179200168154 > 860.86 18.97 3.61 2.8 24.69 2.8 -1.29 -2.69 5.1 -3.18 -1.3 0.66 -1.19 -1.75 > 1865.194 > 472.4 > 2 5 10 $$$$