60158799 -OEChem-05052423573D 62 65 0 1 0 0 0 0 0999 V2000 -3.2371 2.0749 -0.5886 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4201 2.8757 0.6062 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3986 1.6388 -1.3428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5545 0.3090 2.8584 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7486 0.0713 2.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6782 -2.8922 0.9503 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -2.2331 -1.2298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2506 0.7206 -0.2537 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0223 2.7421 -0.5359 N 0 0 1 0 0 0 0 0 0 0 0 0 4.0128 1.0925 -0.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2822 2.5543 0.8276 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2331 1.6475 0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 0.8112 0.6318 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4040 2.1846 0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 3.6581 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1933 2.9680 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0869 -0.3028 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 3.4745 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 0.3545 1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 2.5541 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6124 -1.6483 -0.9064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9177 1.6269 -1.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8805 0.0587 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 -1.1378 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5834 -1.7838 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7700 -2.5607 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 -1.9843 -1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -4.0438 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5697 -3.5277 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -3.8094 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4309 -3.2329 -0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -0.1149 4.1774 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5884 -4.1455 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 0.0898 0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0240 2.8921 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4716 2.0438 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5401 4.2404 -1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3128 4.3913 -0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8944 2.2892 -2.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 3.7297 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 -0.3789 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6103 0.0070 -2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2477 4.1474 0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4823 4.1105 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5683 1.3159 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -0.2353 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8753 0.5040 -1.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3459 -0.8494 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6501 -1.8698 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 -1.0877 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7313 -2.3132 -0.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6102 -1.2834 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -4.8461 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4208 -4.3818 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5902 -4.1479 -1.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -3.4064 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6017 -4.5198 0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4669 -3.4947 -0.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -0.1083 4.7939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3140 -1.1327 4.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6409 0.5769 4.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9684 -5.1177 0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 4 19 1 0 0 0 0 4 32 1 0 0 0 0 5 19 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 2 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 30 1 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 33 2 0 0 0 0 30 57 1 0 0 0 0 31 33 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 60158799 > 1.4 > 1 63 28 50 45 94 114 74 136 130 39 68 18 115 139 144 29 53 153 57 43 151 81 37 120 98 131 38 67 121 128 66 145 125 51 135 10 12 3 161 137 26 64 160 97 138 59 48 166 87 100 150 149 41 20 7 116 164 17 117 118 124 19 122 88 113 106 42 109 83 30 21 156 162 90 65 93 6 56 69 102 119 95 126 89 86 111 62 24 147 70 16 71 134 78 23 72 107 129 154 167 85 55 142 58 159 82 73 8 35 77 14 31 105 92 34 140 91 108 52 4 9 32 44 96 75 99 79 15 80 163 112 13 25 84 127 61 146 49 36 27 143 141 155 133 33 165 157 104 132 76 11 47 22 60 46 101 103 40 2 5 158 148 152 54 110 123 > 38 1 1.33 10 0.31 11 -0.23 12 -0.42 13 0.42 14 0.27 15 0.27 16 0.11 17 0.5 18 0.45 19 0.66 2 -0.65 20 0.05 21 -0.14 22 -0.3 23 0.26 25 0.56 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.65 30 -0.15 31 -0.15 32 0.28 33 -0.15 4 -0.43 45 0.15 5 -0.57 51 0.15 52 0.15 57 0.15 58 0.15 6 -0.56 62 0.15 7 -0.56 8 -0.85 9 -0.81 > 11.2 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 5 10 11 12 20 22 rings 5 6 7 25 28 29 rings 6 21 26 27 30 31 33 rings 7 1 8 9 13 14 15 16 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F34F00000001 > 70.3535 > 50.809 > 107951 10 17242744082431187757 12422481 6 18126308530346346275 12539773 59 17632013044371540214 13122387 1 18051415067960608494 13383661 66 17697627706898922222 1361 2 17979355253171159657 14918310 93 15080488920723622594 15320467 1 18049999992011068758 17909252 39 17905322180383267281 19930381 70 18047747393042926287 20764821 26 18334862684453127558 20775438 99 17980439513174941743 20775530 9 18271523216574395126 3027735 51 18267588081622629443 4394409 98 17178242250399124199 463206 1 18410575046509702228 469060 322 18192722369215315048 5309563 4 18122344841719164127 > 622.85 9.46 6.34 2.21 6.07 2.85 -3.08 5.33 2.76 -1 1.8 -1.3 -0.46 -0.04 > 1293.109 > 355.5 > 2 5 10 $$$$