60185654 -OEChem-04262406413D 89 94 0 1 0 0 0 0 0999 V2000 1.0830 0.2244 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4355 0.3765 2.6806 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0894 2.5399 4.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6822 -0.1342 -1.2397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 -0.3324 2.1651 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2168 2.9248 -0.2002 N 0 0 2 0 0 0 0 0 0 0 0 0 3.2409 -2.4102 0.7825 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5293 0.1012 0.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3401 1.0384 -0.4266 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3176 -0.9350 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5164 2.0787 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7319 0.3490 3.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5833 -0.6611 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2237 -1.0351 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.2823 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -0.5758 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0212 0.8922 -2.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0458 0.8353 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2396 -1.7092 -1.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1829 1.5384 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8362 -2.8431 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 1.8482 3.2641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -0.2611 4.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 3.5347 -0.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3275 3.9657 0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7501 -3.2906 1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 1.4992 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 -1.8807 -2.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4290 2.9036 -1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -4.1431 -0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5387 2.5584 -0.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 2.8541 -0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1098 -3.1745 -2.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4984 3.5562 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6935 -4.2875 -2.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0498 1.9481 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 2.2637 -2.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 1.0436 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1406 1.3591 -2.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6519 0.7491 -1.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5913 -1.3150 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 -2.0400 -0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6916 -1.7796 0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3082 -3.2294 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6002 -2.9688 0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4085 -3.6938 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0685 0.7128 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0696 1.5381 0.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3345 -1.5797 1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 -1.5912 0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 1.5595 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0946 2.7070 -1.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3527 0.1848 3.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 -1.3145 -1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -0.0046 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1887 -1.2941 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 1.5948 -2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 0.1333 -2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 2.1073 3.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8878 2.2275 2.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -0.0597 4.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1598 -1.3486 4.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 0.1382 5.4799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 3.9803 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 4.3616 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0939 4.7181 -0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8042 4.4757 1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 3.5782 0.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 -4.1114 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -2.7533 2.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7756 -3.6759 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7991 0.9665 0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2222 -1.0227 -2.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 3.4735 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7264 -5.0160 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1803 3.3600 0.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6100 -3.3106 -3.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 4.6120 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8724 -5.2840 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 3.4889 4.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 2.1744 1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 2.7302 -3.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4993 0.6013 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5608 1.1327 -3.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5353 -1.7139 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6222 -1.2187 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3818 -3.7964 0.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4570 -3.3306 1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3377 -4.6205 1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 80 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 47 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 53 1 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 13 56 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 57 1 0 0 0 0 17 58 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 31 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 32 1 0 0 0 0 27 72 1 0 0 0 0 28 33 1 0 0 0 0 28 73 1 0 0 0 0 29 34 1 0 0 0 0 29 74 1 0 0 0 0 30 35 1 0 0 0 0 30 75 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 76 1 0 0 0 0 33 35 2 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 36 38 1 0 0 0 0 36 81 1 0 0 0 0 37 39 2 0 0 0 0 37 82 1 0 0 0 0 38 40 2 0 0 0 0 38 83 1 0 0 0 0 39 40 1 0 0 0 0 39 84 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 85 1 0 0 0 0 43 45 2 0 0 0 0 43 86 1 0 0 0 0 44 46 2 0 0 0 0 44 87 1 0 0 0 0 45 46 1 0 0 0 0 45 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > 60185654 > 1.2 > 1 48 24 19 21 104 103 65 85 32 110 6 38 113 71 99 93 37 87 97 41 80 40 105 53 25 54 64 77 67 111 7 57 72 68 98 66 88 56 51 30 114 17 11 69 47 74 83 52 58 115 34 86 92 106 109 15 112 70 82 23 12 84 100 90 101 59 5 33 55 39 36 62 44 16 61 78 108 14 13 3 96 45 22 107 63 73 75 28 8 89 95 35 46 50 2 49 60 29 76 102 20 18 10 81 94 4 31 26 27 91 9 43 42 79 > 60 1 -0.56 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.57 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.17 40 0.08 41 0.08 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.66 6 -0.81 7 0.05 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 80 0.4 81 0.15 82 0.15 83 0.15 84 0.15 85 0.15 86 0.15 87 0.15 88 0.15 89 0.15 9 0.28 > 9.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings 6 41 42 43 44 45 46 rings > 46 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C3600000001 > 152.1078 > 60.988 > 10838868 217 12175080757006644851 117089 54 18341339898815371503 12633046 712 17988645168806259881 12786520 15 16128654120181821653 1361 4 18410016567823159679 13636023 20 18408887368785126779 13782708 43 17917986140874902111 14068700 675 17630042642853018902 15001296 14 18186515501918133149 16708801 149 13118268232186774903 17909252 39 18411138077877728145 20775438 99 17894354371523361034 4435113 14 18272656701842200415 513532 50 18187364307936459694 6201320 77 17273153292980040063 77296 10 18335424556248289455 > 908.24 17.18 5.66 3.41 30.11 1.81 4.12 12.83 -7.49 -1.86 -1.85 -3.2 -0.26 3.48 > 1976.877 > 494.8 > 2 5 10 $$$$