60185690 -OEChem-05062415343D 87 92 0 1 0 0 0 0 0999 V2000 -0.9723 1.1172 0.9194 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5555 1.4637 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9268 5.3029 -0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7326 0.0981 1.4857 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 -0.8644 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6047 1.7647 -1.5227 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 1.6017 0.4171 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.1447 -1.2936 -1.8101 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0927 1.9696 -1.1762 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2247 1.1965 0.1341 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2652 1.3240 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3130 1.8866 0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9267 3.1715 -1.7493 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1342 2.0388 -2.0964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 0.9746 -0.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3005 -0.4517 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2676 -1.2495 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9762 0.0286 1.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 -0.7242 1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 -2.5999 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3561 -0.1094 2.4367 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 -2.5944 -1.3989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 3.9057 -0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 0.2546 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 3.2843 -2.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 2.5946 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1093 -0.2817 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2747 -0.8996 -3.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6805 -0.8378 2.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9110 -3.8282 0.6727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5900 0.4063 3.7222 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7661 -3.7563 -2.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 -0.3415 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8881 -0.3289 3.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7007 -4.9987 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8452 0.2960 4.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6298 -4.9610 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -0.7424 -1.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4056 -0.8151 -0.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -1.2614 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9813 -1.2999 -1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7835 -0.6185 2.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1443 -0.0479 1.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 0.2261 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3642 2.9988 -0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5018 0.1758 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.5784 -3.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1524 0.2421 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 1.6137 2.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1074 2.9661 0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1096 3.6340 -2.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5282 1.0460 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9249 2.6729 -1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8613 2.4969 -3.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2414 0.2026 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -0.9070 1.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0905 3.7634 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 3.5887 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2427 -0.4678 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3976 0.2215 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0922 2.9503 -2.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0760 2.6974 -3.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3445 4.3272 -2.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7399 2.5778 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5821 2.4462 0.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2882 3.6033 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9047 -1.6319 -3.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7569 0.0751 -3.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -0.8822 -3.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5104 -1.3147 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9635 -3.8741 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7892 0.8971 4.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7066 -3.7361 -3.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8645 -0.4160 4.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5918 -5.9469 0.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 0.6970 5.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4654 -5.8817 -2.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0311 5.7351 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 -0.7380 -1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3108 -1.6339 -3.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7035 -1.6925 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7203 -1.6938 1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 -0.5173 3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9161 -0.7569 2.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3214 0.8890 2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7827 1.1697 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3282 0.3429 0.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 60185690 > 1 > 2 1 20 44 85 89 42 38 75 29 59 47 23 43 18 49 56 22 21 26 81 34 87 37 64 8 57 15 9 5 78 33 51 36 58 39 32 25 19 40 14 30 77 27 68 10 45 80 86 72 11 50 13 71 63 54 73 6 62 7 83 79 55 24 91 65 67 88 90 35 66 48 4 17 52 84 61 12 69 60 31 16 46 3 28 76 41 74 82 53 70 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C5A00000002 > 153.2447 > 66.077 > 10305334 12 16950567610955708609 10928967 22 18335145310449964218 12608794 3 18270700717900643325 13782708 43 18334007329337649176 14040221 310 18186797015950417184 14114206 34 16588569998599743533 14279260 333 17241036614171909546 14844126 61 18260822696567233421 14950920 106 17774165750204723818 15183329 4 14996285817188468970 15361156 5 17894910767335732172 16114785 44 18270680840707919661 18603816 31 18043229298465349810 3383291 50 18408880716561131021 5080951 261 17967800627345985068 508706 21 18412255147295030262 6636798 310 17487613263057218022 > 861.21 17.02 5.1 3.78 47.08 1.65 -2.64 4.21 -4.91 -9.38 3.74 -4.97 -0.27 1.44 > 1869.598 > 468.8 > 2 5 10 $$$$