112694 -OEChem-10101916303D 53 55 0 1 0 0 0 0 0999 V2000 -0.6188 -0.0207 -2.0503 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.7556 0.8483 -1.2868 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0260 -0.3663 -3.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1114 1.8629 1.1966 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 0.3998 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 3.5765 -0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1595 0.4950 -1.9231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1556 0.7538 2.7618 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0928 -1.5129 2.4082 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7443 1.1436 -2.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3029 1.4582 -0.6478 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3083 -1.3665 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -1.7727 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 2.0003 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6329 -1.0660 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7904 0.2081 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3848 2.4398 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 -2.0284 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 -2.8451 0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7810 -1.6223 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 0.9088 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1830 -3.0926 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7459 0.8909 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2077 -3.4978 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9997 -0.9339 0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1070 0.3340 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 2.6875 1.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.6803 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4443 1.9077 3.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3122 -1.1095 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5305 0.6983 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4285 2.0599 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3190 0.5417 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8724 2.7141 -1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 2.5555 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6910 -1.7122 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7495 -3.1940 1.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -2.6129 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 1.8966 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1426 -3.5995 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4049 -4.3225 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8638 -1.3933 1.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0510 0.8688 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 3.5905 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8470 2.9624 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9602 -0.3585 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5923 -1.5156 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1035 2.5168 3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5867 1.5704 3.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 -1.9460 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7155 -0.2738 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4357 0.2756 3.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3056 -1.7805 3.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 17 2 0 0 0 0 7 23 2 0 0 0 0 8 29 1 0 0 0 0 8 52 1 0 0 0 0 9 30 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 23 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 18 22 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 1 0 0 0 0 20 38 1 0 0 0 0 21 26 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 30 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 112694 > 1.2 > 1 207 209 5 140 143 15 71 77 176 100 30 126 6 13 149 38 170 98 72 11 146 97 159 23 14 148 59 198 22 75 182 106 208 216 35 171 181 173 55 101 183 124 27 119 167 179 215 204 79 66 139 2 16 153 116 34 228 174 134 120 3 144 28 121 24 41 177 152 95 125 25 178 131 4 46 138 163 33 73 87 63 82 7 44 168 217 155 48 26 108 51 223 194 180 226 70 18 136 214 199 195 74 9 154 84 128 122 213 111 64 76 49 45 172 60 86 99 109 129 37 145 93 61 222 43 150 83 189 114 132 17 65 112 218 80 115 157 117 39 219 94 161 227 105 53 203 40 175 29 211 201 191 69 165 42 90 151 68 113 196 19 20 156 92 202 58 89 185 107 52 162 141 169 130 164 221 102 62 56 166 220 21 133 147 184 210 36 225 123 32 8 110 118 190 160 135 88 205 193 67 78 197 187 31 200 50 158 54 212 186 192 12 224 47 81 96 103 188 137 85 142 57 206 127 10 91 104 > 37 1 1.11 11 0.06 12 -0.14 14 0.06 16 0.08 17 0.66 18 -0.15 19 -0.15 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 0.66 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.7 30 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.43 52 0.4 53 0.4 6 -0.57 7 -0.57 8 -0.68 9 -0.68 > 11.2 > 9 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 2 12 13 15 16 rings 6 12 13 18 19 22 24 rings 6 15 16 20 21 25 26 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0001B83600000001 > 58.1654 > 45.712 > 11578080 2 17750793238882171101 12156800 1 16843605955310353786 12422481 6 17677045742178790743 12592029 89 18260553311659599747 12633257 1 18336548312629256422 12788726 201 18131362929222577944 14400156 162 17607796211161803538 14787075 74 18342180028820197191 16110190 28 18114732842064776818 17974551 9 17972881646339384890 21330990 113 18113338617622004901 22121540 332 14044628691700927715 23559900 14 18338537290989246318 24893992 56 18411986889113785193 3380486 77 18336278919385175533 35225 105 17774719758495281592 3680242 22 18261115127673330378 392239 28 18337112263436723299 469060 322 18338524036393135672 7226269 152 18202002153017685152 > 574.28 8.65 3.67 2.6 4.27 0.51 -0.57 1.5 -2.53 0.46 -1.3 0.34 -0.96 -1.44 > 1197.695 > 324 > 2 5 10 $$$$