44201672 -OEChem-04192413163D 85 88 0 1 0 0 0 0 0999 V2000 4.0059 2.8639 4.3178 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 -0.1223 -0.9052 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -0.3060 -0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9981 -0.8340 -1.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 -0.2553 -1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4011 -5.3422 0.8886 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 0.3275 -2.2094 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2209 -1.7409 0.0694 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9697 -1.5805 -1.9058 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2262 -1.9023 0.1193 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4316 1.3919 -1.8554 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4162 -3.3374 -0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0555 -2.6718 -2.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9898 -2.1476 -0.9167 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1501 -0.4597 -1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 0.8625 -1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 2.5836 -2.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3904 -1.4855 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 -4.0900 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1605 -0.9114 -1.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -3.3136 -1.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2020 -3.4316 -1.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 -1.2868 -0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0335 3.4023 -2.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0208 -0.3247 1.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4739 -1.0259 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -2.9662 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2184 3.1054 -2.9339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1723 4.4581 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2314 0.9813 1.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4674 -0.5532 3.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 0.0131 1.3555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6049 -4.1738 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3313 3.8645 -2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9407 5.2170 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8888 2.0585 2.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1248 0.5240 3.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1924 4.9203 -1.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3355 1.8298 3.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6293 -0.3219 2.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9707 1.3138 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5191 0.6437 3.6821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8602 2.2794 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 1.9443 3.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5071 -1.1428 -2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2874 -1.8634 0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 1.6782 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -3.9352 0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0360 -3.3403 -1.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 -3.4591 -2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -2.2432 -3.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 -2.2505 0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3008 -3.1384 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0518 0.4164 -2.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 1.6709 -1.7641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 2.2641 -3.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 3.2392 -2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2848 -1.2361 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6926 -2.3177 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3834 0.1074 -3.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -5.0845 -1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -4.2509 0.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4302 -3.7174 -0.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -3.0625 -2.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -1.7366 0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7562 -0.5378 -0.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0246 -3.1386 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5879 -2.8636 1.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3407 2.2862 -3.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1415 4.6979 -1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6659 1.1754 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2957 -1.5658 3.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1099 -4.3156 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6789 -4.0688 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3062 3.6328 -2.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8329 6.0384 -0.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0531 3.0753 1.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6932 0.3464 4.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0592 5.5106 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9401 -1.3274 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7580 1.5925 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7349 0.3836 4.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5614 3.2924 1.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7641 -6.0907 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0492 2.6964 4.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 23 2 0 0 0 0 6 33 1 0 0 0 0 6 84 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 10 46 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 47 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 21 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 23 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 24 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 25 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 22 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 22 2 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 34 1 0 0 0 0 28 69 1 0 0 0 0 29 35 2 0 0 0 0 29 70 1 0 0 0 0 30 36 1 0 0 0 0 30 71 1 0 0 0 0 31 37 2 0 0 0 0 31 72 1 0 0 0 0 32 40 2 0 0 0 0 32 41 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 38 2 0 0 0 0 34 75 1 0 0 0 0 35 38 1 0 0 0 0 35 76 1 0 0 0 0 36 39 2 0 0 0 0 36 77 1 0 0 0 0 37 39 1 0 0 0 0 37 78 1 0 0 0 0 38 79 1 0 0 0 0 40 42 1 0 0 0 0 40 80 1 0 0 0 0 41 43 2 0 0 0 0 41 81 1 0 0 0 0 42 44 2 0 0 0 0 42 82 1 0 0 0 0 43 44 1 0 0 0 0 43 83 1 0 0 0 0 44 85 1 0 0 0 0 M END > 44201672 > 1.4 > 1 75 104 20 196 100 18 176 187 195 201 131 119 204 79 125 211 54 190 72 118 25 28 148 22 35 144 237 173 216 117 225 127 191 228 36 55 172 197 24 61 110 178 112 71 121 32 102 213 65 199 91 142 164 184 231 30 163 90 41 109 50 77 158 174 67 26 167 149 82 85 123 43 154 171 114 34 212 162 126 116 219 223 94 129 52 161 14 220 205 145 108 218 147 7 188 198 97 84 73 235 133 226 192 57 93 203 115 232 88 166 95 200 81 233 76 70 87 168 175 146 124 40 45 33 180 214 194 128 150 106 135 193 63 56 202 165 177 120 89 179 111 53 46 15 92 156 236 39 230 222 44 140 64 107 160 189 153 206 99 215 185 66 21 80 181 234 10 13 208 19 186 47 122 157 152 60 68 209 227 96 74 141 58 12 8 224 170 151 217 113 5 27 69 59 210 137 130 169 103 182 6 42 207 159 78 183 2 132 98 29 48 11 4 31 139 16 9 138 143 23 51 49 17 101 155 134 105 38 221 62 86 229 3 136 37 83 > 61 1 -0.19 10 0.06 11 0.3 13 0.14 14 0.06 15 0.57 16 0.28 17 0.14 18 0.14 19 0.14 2 -0.43 20 0.66 21 -0.29 22 -0.29 23 0.57 24 -0.14 25 -0.14 26 0.44 27 0.3 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.14 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.68 60 0.37 63 0.15 64 0.15 69 0.15 7 -0.73 70 0.15 71 0.15 72 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 83 0.15 84 0.4 85 0.15 9 0.06 > 12.8 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 6 24 28 29 34 35 38 rings 6 25 30 31 36 37 39 rings 6 32 40 41 42 43 44 rings > 44 > 3 > 0 > 1 > 0 > 0 > 1 > 6 > 02A276C800000001 > 97.4671 > 45.673 > 10074138 170 17753581595511020084 10462674 125 17340653655669430679 12422481 6 18266751190244450493 15351339 4 16467277678741745191 15775530 1 17765439746659446327 16708801 149 16558194778754610227 21223535 225 15265914758806599488 22122407 14 17203602679478380963 6004065 56 17474336660584074342 9831354 38 8284833855183437729 > 858.92 14.38 6.98 4.75 3.45 2.1 -4.84 -5.17 -16.14 4.56 4.76 -1.96 3.92 3.04 > 1803.573 > 481.2 > 2 5 10 $$$$