5281769 -OEChem-05052400393D 61 63 0 1 0 0 0 0 0999 V2000 2.6737 -1.1364 0.4211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5347 1.6471 -0.0736 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5140 3.0641 1.2503 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6590 0.9811 2.7910 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2290 -3.3074 0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7749 -2.4902 -1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0408 -1.5915 -1.7537 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9216 2.3662 -2.1818 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0095 -1.0396 2.6610 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4831 0.8434 -1.6334 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 -2.4235 1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0559 2.1247 0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0278 -0.9862 0.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1203 0.1077 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8920 1.5132 -0.4969 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9192 -0.6799 1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8191 1.7873 0.6903 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6829 0.7233 1.7816 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3898 -2.3160 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 -1.4394 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6593 2.0837 -1.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -1.5530 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 2.1601 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6103 -1.8462 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 1.9668 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9907 -1.9962 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1574 2.0069 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 -1.4421 0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9312 -2.6921 -0.9921 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 1.4004 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4453 2.6512 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6636 -1.5837 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2378 -2.8339 -0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4918 1.4380 -0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 2.6891 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6041 -2.2796 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7797 2.0824 0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4727 -0.0194 -1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1399 0.0925 -1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1156 2.2641 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9780 -0.7905 0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7454 -1.4041 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8625 1.8299 0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6994 0.7920 2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 3.7242 0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5562 0.3003 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4592 -4.1858 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.4101 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2820 2.3164 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4810 -2.0029 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6653 1.7612 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6535 -0.8759 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 -3.1307 -1.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9597 0.8948 -2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 3.1525 1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9608 -3.3777 -1.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 3.1971 1.9558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2360 -0.5892 3.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0978 0.4394 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3917 -2.9309 0.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0641 2.6089 1.6085 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 19 2 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 32 1 0 0 0 0 9 58 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 36 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 32 1 0 0 0 0 28 52 1 0 0 0 0 29 33 2 0 0 0 0 29 53 1 0 0 0 0 30 34 1 0 0 0 0 30 54 1 0 0 0 0 31 35 2 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 33 56 1 0 0 0 0 34 37 2 0 0 0 0 35 37 1 0 0 0 0 35 57 1 0 0 0 0 M END > 5281769 > 1 > 1 178 116 162 82 157 103 165 172 93 201 50 28 138 196 35 84 59 173 183 198 164 154 98 187 34 127 156 125 11 189 4 108 104 29 203 176 63 49 67 91 95 65 48 188 16 118 31 199 115 161 205 155 111 131 160 109 42 214 6 148 46 126 197 30 78 206 152 23 10 207 135 153 76 57 140 209 144 97 195 92 120 89 159 130 77 158 32 202 193 146 74 45 73 33 86 184 151 190 117 133 15 141 113 215 121 128 19 2 169 54 51 168 75 150 96 37 174 186 147 26 102 22 210 105 43 80 114 170 18 194 145 204 55 112 8 85 142 38 191 44 66 53 208 61 132 107 3 71 79 192 14 149 129 124 166 47 87 181 179 21 212 123 52 137 177 70 20 69 56 167 25 106 143 7 17 175 136 185 40 182 101 62 72 88 110 180 122 211 163 5 58 27 64 83 41 134 9 81 139 100 200 171 90 13 99 12 60 94 24 119 213 39 68 36 > 52 1 -0.43 10 -0.53 11 -0.53 12 -0.53 13 0.34 15 0.28 17 0.28 18 0.28 19 0.66 2 -0.43 20 0.71 21 0.71 22 -0.14 23 -0.14 24 -0.18 25 -0.18 26 0.03 27 0.03 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 0.08 35 -0.15 36 0.08 37 0.08 4 -0.68 45 0.4 46 0.4 47 0.5 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 6 -0.57 60 0.45 61 0.45 7 -0.57 8 -0.57 9 -0.53 > 10.2 > 16 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 5 6 19 anion 6 13 14 15 16 17 18 rings 6 26 28 29 32 33 36 rings 6 27 30 31 34 35 37 rings > 37 > 4 > 0 > 2 > 0 > 0 > 1 > 51 > 005097E900000001 > 104.9235 > 81.275 > 11135609 12 18186801426570814789 11479125 193 15622808570143323360 11513181 2 18271533073688273206 11578080 2 17917416653722260858 12422481 6 18264791938191692385 12633046 712 16774079578695014355 13140716 1 18337675221779177292 14040221 97 18043807799921026109 15001296 14 18334573542559373537 15484559 13 17398077497355458421 15968369 153 18343864437884620045 17844677 252 18409454686620684583 19301679 30 18191034593751470835 20764821 26 18334870415151557053 21033648 144 18337099077707621060 21033648 29 18201990024024909858 23559900 14 18340208479912313926 23572383 38 18336255791075690781 24941158 1 16845029904794286862 3052486 1 18186806885268214500 3383291 50 18408319991622899459 338550 245 18261120707115403285 460360 51 18261966210018659271 5081480 168 16986344636727914468 508706 21 18040442109281659971 5104073 3 18409161108662809490 563151 74 17416659433555472746 56638632 10 16912543444840000152 57527585 103 17386863870875460443 653340 110 18341613745460457409 > 691.01 14.24 4.35 1.86 0.57 0.34 -0.57 0.42 -4.55 -1.86 0.27 0.64 -0.19 1.77 > 1493.406 > 374.2 > 2 5 10 $$$$