44494873 -OEChem-04242415443D 82 86 0 1 0 0 0 0 0999 V2000 -0.9287 -0.6610 -2.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -3.9174 -4.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -6.0708 -2.2218 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 1.1290 6.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2301 2.9287 -4.0231 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -3.6168 -2.3357 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 1.0022 0.6052 N 0 0 2 0 0 0 0 0 0 0 0 0 0.2861 1.6541 -3.6724 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9197 6.3287 -2.2195 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3827 -1.7795 -0.5446 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3348 -0.4643 -1.3569 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3861 -2.9252 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0759 0.6926 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 -4.8809 -1.9796 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8006 -2.1913 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3062 -3.2595 -3.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0456 -0.7745 -3.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -2.0288 -4.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -6.0548 -2.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4469 -4.8460 -2.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4559 1.6947 1.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 1.8174 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6558 0.3787 -4.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3612 -2.1314 -5.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 1.5439 2.9219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6328 0.2716 -5.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9872 -0.9817 -5.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3894 0.3437 3.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5386 2.6046 3.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0655 2.8171 -3.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0778 0.2044 4.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 2.4654 4.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4966 1.2653 5.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 4.0369 -3.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 5.0615 -2.5694 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 4.1570 -3.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4353 -0.0397 7.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4200 6.1764 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 5.3124 -2.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4997 -0.5489 6.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0022 -0.7079 8.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -1.7264 7.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6334 -1.8852 8.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6978 -2.3944 8.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1685 -1.5975 0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7246 -0.1907 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6814 -3.6719 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 -2.5382 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1315 0.4048 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1106 1.5852 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -5.0050 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 -3.1968 0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 -1.5215 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 -2.1479 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7151 -6.9969 -2.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2794 -6.0365 -3.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6086 -4.9428 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 -3.9341 -2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9711 -5.6898 -1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5620 2.7527 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 1.2678 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5058 2.7887 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2031 1.9978 1.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4732 1.3122 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 -3.0981 -5.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1094 1.1366 -5.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 -1.0625 -6.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6087 1.6814 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -6.8442 -2.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -0.4885 3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3229 3.5449 3.1161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3201 -0.7339 5.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2262 3.2950 5.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1860 5.0053 -2.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6265 3.4067 -3.7520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9449 7.0026 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6709 5.4580 -2.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8718 -0.0372 5.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -0.3159 9.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9630 -2.1204 6.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2963 -2.4054 9.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1899 -3.3106 8.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 19 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 37 1 0 0 0 0 5 30 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 30 1 0 0 0 0 8 68 1 0 0 0 0 9 38 2 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 45 1 0 0 0 0 11 13 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 51 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 15 54 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 24 65 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 31 72 1 0 0 0 0 32 33 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 35 74 1 0 0 0 0 36 39 2 0 0 0 0 36 75 1 0 0 0 0 37 40 2 0 0 0 0 37 41 1 0 0 0 0 38 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 1 0 0 0 0 40 78 1 0 0 0 0 41 43 2 0 0 0 0 41 79 1 0 0 0 0 42 44 2 0 0 0 0 42 80 1 0 0 0 0 43 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 44494873 > 1.2 > 2 47 110 86 90 98 75 10 83 58 99 113 22 69 50 101 96 1 81 103 45 14 89 84 36 79 48 60 104 62 87 59 71 4 91 97 12 95 108 105 39 28 100 19 17 38 82 54 25 55 107 18 15 13 30 51 37 40 88 29 115 63 41 109 3 70 21 35 26 85 32 53 46 57 6 44 16 24 52 23 76 77 7 11 93 61 106 42 80 68 114 94 102 8 5 66 27 72 33 92 65 74 20 67 78 31 73 9 49 64 34 112 56 43 111 > 59 1 -0.36 11 0.28 12 0.3 13 0.27 14 0.3 16 0.54 17 0.08 18 0.09 19 0.28 2 -0.57 21 0.41 22 0.27 23 0.12 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.54 31 -0.15 32 -0.15 33 0.08 34 0.09 35 -0.15 36 -0.15 37 0.08 38 0.16 39 0.16 4 -0.17 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 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 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 82 0.15 9 -0.62 > 12 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 23 24 26 27 rings 6 25 28 29 31 32 33 rings 6 37 40 41 42 43 44 rings 6 9 34 35 36 38 39 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A6F01900000002 > 165.8571 > 65.975 > 10010297 198 13574465235735923401 11331351 85 15882556015861912800 11434127 23 15172381413001862868 12128747 34 15603324025987567498 13761468 95 15821754101077948677 13782708 43 15604175146365493058 16067689 134 15681303443292162313 19301676 85 15091879620906519070 19311894 1 15667785111253028183 > 856.23 19.51 9.72 1.84 57.58 1.94 -0.18 -6.72 -9.92 -18.03 2.04 -0.32 -0.51 2.91 > 1848.589 > 465.3 > 2 5 10 $$$$