53465491 -OEChem-03282414283D 66 70 0 1 0 0 0 0 0999 V2000 -2.3447 -0.9843 -0.8770 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1053 -2.9222 -1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -2.0656 -1.3524 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2166 -0.5370 -1.6779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5902 1.3052 -0.1536 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.7987 -1.3564 0.6774 N 0 0 2 0 0 0 0 0 0 0 0 0 5.8595 0.5893 0.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6496 0.1168 0.7263 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0310 0.1881 1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 1.7089 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 -0.6189 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -1.1468 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6350 -1.1718 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8279 2.3959 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3439 2.1952 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5331 -2.1125 0.9035 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6256 -2.4995 2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7863 -1.7044 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1062 -2.7709 2.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5797 1.7664 1.3741 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7337 2.4382 -0.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4202 -3.3315 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3642 0.4021 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 1.8238 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7951 1.5806 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6411 2.2524 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8317 1.6308 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7444 0.2511 -0.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6794 2.7084 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5922 1.3288 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0596 2.5573 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -4.0177 -2.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8524 0.9502 0.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 0.0710 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3523 -0.7586 1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0693 0.9639 2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1520 1.8516 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 2.6484 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5364 -1.4157 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5855 -0.3448 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5754 -1.2286 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6963 -2.0317 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7553 -2.1909 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2806 -0.5705 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0961 2.5551 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 3.3430 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 -1.4393 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3238 -1.6489 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0017 -3.3535 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 -2.0826 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -0.8094 2.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 -2.7206 3.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3608 -3.7691 2.2068 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0404 1.5768 2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3184 2.7724 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 -4.0550 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3874 -3.8283 -0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3758 1.2546 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1011 2.4487 -2.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1935 -0.6914 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2832 3.6740 0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6669 1.2114 -0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7198 3.3963 0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9222 -4.7669 -1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 -4.4679 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6450 -3.6426 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 23 1 0 0 0 0 2 22 1 0 0 0 0 2 32 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 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 15 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 21 26 2 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 31 1 0 0 0 0 29 61 1 0 0 0 0 30 31 2 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 53465491 > 1 > 2 60 39 57 115 137 120 44 70 113 38 132 106 53 87 116 130 122 63 133 155 49 86 154 9 152 119 160 25 58 80 159 151 8 83 50 149 92 143 1 52 121 144 145 21 29 100 59 90 14 42 56 55 6 84 10 124 31 26 46 99 12 98 13 35 142 51 101 48 77 126 73 165 3 32 163 164 67 140 4 74 20 110 108 45 27 79 91 24 40 22 16 141 64 47 18 81 75 71 37 7 114 157 117 125 139 97 150 43 68 135 69 23 107 95 111 127 17 76 89 156 104 19 34 15 128 33 93 65 28 131 61 123 41 36 129 5 11 148 147 66 146 102 136 78 30 62 153 166 112 118 96 161 72 82 134 85 88 103 105 94 138 158 54 162 109 > 31 1 1.45 10 0.27 14 0.41 15 -0.14 16 0.36 18 0.36 2 -0.56 20 -0.15 21 -0.15 22 0.28 23 -0.01 25 -0.15 26 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.28 4 -0.65 5 -0.81 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 63 0.15 8 0.27 > 9.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 5 6 16 17 18 19 rings 6 15 20 21 24 25 26 rings 6 23 27 28 29 30 31 rings 8 5 7 8 9 10 11 12 13 rings > 32 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD19300000002 > 85.1932 > 40.62 > 10764073 3 18047223931657381947 107951 10 18113900450963277507 11513181 2 18202002131764668542 12156800 1 17316520346118244539 12166972 35 13398333707546363401 12422481 6 18120408507727715123 12788726 201 18270115708689807040 13135754 10 17024042634300490233 13402501 40 18412546475100323132 1361 2 18200870682258672166 13726171 33 17901426494891096212 14020679 6 18113908151881597001 14028597 1 17203059482880874841 14659021 117 17909807053899998920 14790565 3 18115585916358202625 14840074 17 17458351805730648172 15361156 5 18410860992695516180 15664445 248 17331397572314107331 15968369 153 18270390732667187145 17349148 13 14405187299953028993 17980427 23 11819278815854441089 19315092 285 14260790508299364396 19319366 153 16805314462509749640 19930381 70 17841152156076399855 20642791 35 17690003328263038581 20764821 26 17985288287119796262 21033648 29 18201993357119530426 21133410 230 17680183804379153707 23419403 2 17833874553722065979 23559900 14 18201146758783953216 3004659 81 18410011010246488276 3298306 158 18191298286999014837 3383291 50 18339635737143599627 340366 18 17749116611860956260 3411729 13 18122624951682491633 3680242 22 18190173495372641488 38695281 34 18271802376985531479 4015057 19 17987219179213673057 404807 14 16049593534432982175 4058900 60 17605548852333180161 4073 2 18261955267070509528 463206 1 18187649132824715132 469060 322 14129334160617987250 508706 21 18334016111670134466 5265222 85 18339930406465604492 5309563 4 16967172796014336034 59755656 215 18337945693909993061 6138700 20 18340206263397582372 9709674 26 18266457783848825176 > 634.82 11.44 4.4 1.84 9.82 2.75 -0.49 -5.09 1.52 -2.18 0.29 -0.42 1.89 1.23 > 1355.969 > 354.8 > 2 5 10 $$$$