68281292 -OEChem-05102411473D 71 74 0 1 0 0 0 0 0999 V2000 6.4151 1.6702 -1.8509 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 -0.9522 0.4801 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2834 -4.5213 1.3835 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -2.9686 1.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 0.0636 -1.0234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1390 -3.2320 -0.3653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3170 1.4094 0.2228 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.2066 -0.0698 0.2298 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6022 4.7681 0.4785 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0902 -0.9067 -1.3356 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1920 -0.2714 -0.7387 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9232 -2.4249 -1.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 1.1965 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5201 -3.6056 -0.0813 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4857 -0.2297 -2.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 -3.7154 0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5475 -1.8591 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2532 -3.2247 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -3.0992 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6812 -5.1169 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 2.8131 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8690 -1.4235 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 1.0021 1.6306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2825 -4.1597 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 2.9755 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8927 -2.3572 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5999 -3.7218 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0272 2.3240 -0.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7876 3.7783 1.1491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 0.5759 -0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4127 2.4753 -0.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 3.9294 1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9857 3.2782 0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 2.0310 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0623 2.8737 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8575 2.5552 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1292 4.2223 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 3.9181 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9307 -0.8001 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.3258 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0686 -2.6375 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6354 -2.7810 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0946 1.7699 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7853 1.5686 0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1722 -3.1474 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.8446 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4168 -0.6567 -3.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7092 -0.3724 -3.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5183 -2.1077 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6280 -3.7686 2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1981 -5.6700 0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 -5.3825 -0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2776 -5.4905 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2114 3.4411 0.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 3.2203 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2153 -0.0768 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 1.5077 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3051 1.2241 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 -5.2261 0.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9383 -2.0743 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4019 -4.4466 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 0.5159 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -2.6329 2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 1.7029 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1671 4.2910 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6191 4.5542 1.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0636 3.4051 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5041 2.5066 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3623 1.9471 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6239 4.9219 -1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 4.3757 2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 16 2 0 0 0 0 4 19 1 0 0 0 0 4 63 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 23 1 0 0 0 0 8 22 1 0 0 0 0 8 30 1 0 0 0 0 8 62 1 0 0 0 0 9 37 2 0 0 0 0 9 38 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 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 26 2 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 2 0 0 0 0 24 59 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 60 1 0 0 0 0 27 61 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 32 2 0 0 0 0 29 65 1 0 0 0 0 30 34 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 68 1 0 0 0 0 36 38 2 0 0 0 0 36 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 68281292 > 1 > 1 47 31 30 56 6 36 124 90 93 13 71 26 100 34 22 74 12 50 9 129 127 75 149 51 94 35 59 122 81 41 72 3 126 95 125 145 107 78 18 57 135 28 2 61 142 69 68 27 20 39 104 60 138 15 66 76 101 46 10 43 38 108 58 37 111 115 53 120 73 65 119 134 137 44 84 24 23 116 92 4 147 91 146 130 7 88 110 121 99 63 136 55 77 5 89 45 131 62 96 32 80 132 85 133 19 98 123 105 48 148 113 82 25 86 139 70 16 144 52 117 112 67 8 14 143 33 128 49 118 141 83 21 106 140 103 97 87 54 114 40 109 17 102 79 11 42 29 64 > 48 1 -0.18 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 -0.36 21 0.41 22 0.12 23 0.27 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.54 31 0.18 32 -0.15 33 -0.15 34 0.09 35 -0.15 36 -0.15 37 0.16 38 0.16 4 -0.68 5 -0.57 59 0.15 6 -0.66 60 0.15 61 0.15 62 0.37 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 8 -0.55 9 -0.62 > 10 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 17 18 22 24 26 27 rings 6 25 28 29 31 32 33 rings 6 9 34 35 36 37 38 rings > 38 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 0411E3CC00000001 > 135.9942 > 55.823 > 10439779 11 18193829350171605227 10864689 126 18411990170294927558 1100329 8 18265896843560355106 11434127 23 18272932769112765869 12128747 34 18126574637893226852 12786520 15 17313092047968419924 12788726 201 18048301542708435771 13617811 41 17690266536269040275 14415360 78 18117264862387242973 144659 178 17980198587095410640 14705955 166 18123750031071148364 14725015 67 17981322610375740889 14790565 3 18337674092245028355 14849402 71 17979354162719264001 15131766 46 15977720830638732402 15361156 5 17548704436474741428 15439362 3 18266172842680941609 15927050 60 18411984654517838639 16067689 134 18196100936989404156 17627616 140 18339925913782139249 21796203 349 17331723083005176273 3388396 114 18197759181265424511 4058900 60 18335995202957645732 550186 7 18198906001256676725 581034 39 18260559947395395605 6371380 46 18341615936938640732 79837 15 18266466583941558457 9981440 41 18336547222166382577 9982175 49 17551528647248050057 > 740.49 12.69 8.83 1.51 7.17 2.79 0.42 -17.08 1.27 -2.18 -2.39 1.28 -0.15 0.18 > 1574.839 > 410.1 > 2 5 10 $$$$