44201869 -OEChem-03282417463D 85 88 0 1 0 0 0 0 0999 V2000 -8.5776 -0.9759 0.8279 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1384 0.7265 -0.7170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6064 -0.8428 -2.2197 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8031 2.4435 -2.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7587 0.1829 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6062 -3.3665 -2.5912 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7034 -0.7979 -0.3065 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2850 -0.7630 0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 0.0455 -0.1830 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6135 2.9075 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9139 -1.3544 -0.9056 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7415 4.1621 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5211 1.5813 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9266 -0.4683 -0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4614 -0.5831 -1.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6821 -0.2625 -1.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7667 -2.0256 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0642 3.2855 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3984 3.9104 0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 2.0288 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4046 2.2080 0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3710 3.2006 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0123 -0.3131 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2170 -3.3722 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0019 2.1483 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 -0.6828 0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5612 -1.3472 -1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6335 -4.5169 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2909 -3.4756 1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3101 1.2225 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5639 2.0187 1.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1472 0.6315 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -2.8515 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 -5.7650 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -4.7236 1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1802 0.1672 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4343 0.9634 1.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -5.8683 1.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7424 0.0377 0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1873 0.7787 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7721 1.7053 1.5996 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8525 1.9999 -0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4370 2.9266 1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4773 3.0738 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4175 -0.2696 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5576 2.3399 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 -2.0949 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 4.8900 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 4.6471 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4549 2.0066 0.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4539 1.8844 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2110 0.0781 -1.5743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8407 -1.5309 -0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0426 0.1856 -2.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5641 -0.6874 -2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7914 -2.1683 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8617 -1.3932 1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1895 3.6081 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3699 4.1462 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7520 -0.4856 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 4.8882 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 3.3828 1.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 1.8711 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2148 3.5713 -0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1122 -1.5222 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0749 -0.8065 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9413 -0.8960 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5878 -1.1139 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3528 -4.4495 -0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9594 -2.5926 2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8852 1.3134 -1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3298 2.7319 2.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3443 -3.1296 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0543 -3.3332 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4477 -6.6563 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0602 -4.8041 2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4208 -0.5534 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8714 0.8618 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -6.8400 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4992 -0.0504 -0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9675 1.6059 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6640 2.1139 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1458 3.7626 2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 -4.3293 -2.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9956 4.0244 0.4861 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 > 44201869 > 1.4 > 4 160 145 62 246 125 72 73 255 181 116 265 253 144 115 146 199 35 175 12 227 108 15 219 206 155 270 220 103 156 163 241 46 118 263 95 213 109 198 107 173 49 66 184 102 76 105 89 113 217 71 193 47 38 264 141 11 132 65 167 177 69 197 240 159 82 127 147 262 268 52 40 164 215 251 149 67 205 191 126 203 212 99 233 260 27 94 111 59 122 210 244 169 172 189 90 257 152 123 25 258 110 37 32 247 106 136 55 74 196 39 166 124 45 129 135 68 154 232 207 133 237 216 63 86 249 29 44 19 221 61 231 114 267 23 201 87 131 194 222 88 254 13 153 139 209 170 51 48 78 151 190 259 226 140 157 248 148 17 53 188 223 185 208 50 21 242 16 100 174 256 214 224 138 117 250 143 211 162 57 229 97 171 239 266 142 187 192 165 31 42 120 81 134 91 178 225 79 128 36 243 60 10 34 202 96 230 92 204 41 43 130 83 7 56 58 238 14 234 22 101 70 104 180 64 269 161 176 33 186 54 80 93 119 9 252 183 30 26 200 150 84 228 6 28 195 112 2 245 18 121 24 236 182 1 168 75 77 137 98 8 5 218 158 85 261 235 179 3 20 > 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 > 02A2778D00000004 > 98.4389 > 45.673 > 10290309 65 18190168001703287622 11007060 377 18341054034234195801 11136131 41 17969779671172968227 11170278 141 18119255214440583939 14190465 44 18336553802098659844 16112460 7 18202287969948370024 16126227 98 18408884044601791339 3383291 50 18409167710428567323 4073 2 18410007767677691262 4403749 210 18188199923899736781 > 858.92 24.5 7.22 1.71 26.49 9.72 0.34 -17.67 -4.69 -4.85 -2.35 0.54 0.79 3.57 > 1803.857 > 480.7 > 2 5 10 $$$$