44142749 -OEChem-04252408253D 80 84 0 1 0 0 0 0 0999 V2000 8.5750 -0.5083 0.5141 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5043 -2.1149 1.0769 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8612 2.8774 1.9736 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5900 -2.7438 1.4033 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 1.4449 0.9479 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 1.4822 0.5604 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4038 -1.4536 -0.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -2.8822 -0.5893 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0720 2.1066 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 2.0851 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7916 3.3660 0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6297 -0.7090 -0.4733 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5255 2.2814 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7963 -0.8426 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2236 0.7491 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4932 0.0885 0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5832 -0.0202 1.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2264 1.4242 1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -1.5139 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2936 -0.6752 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 2.2352 0.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 2.2427 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2958 -0.8207 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 -1.2613 -0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6580 3.1023 0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1396 -2.0803 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1449 -1.5523 0.9634 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9892 -1.9928 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -2.1385 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4595 3.1388 -0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -2.8665 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -1.9116 -1.7938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6474 -3.3154 -0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 2.1937 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 4.1174 -1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5977 -3.4841 0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9432 -2.5291 -1.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6850 -3.9757 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -3.1272 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6641 2.2271 -1.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2600 4.1509 -2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7560 3.2058 -2.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6547 2.0598 2.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 1.9906 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4083 1.6647 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5435 3.7531 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 4.1277 0.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9383 -1.1462 -1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7137 2.9453 0.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4113 1.6630 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3227 2.8692 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9855 -1.8905 0.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7079 -0.4817 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 0.8524 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0339 1.2576 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4966 -0.0427 2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7898 -0.4596 2.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0599 1.9205 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0359 1.9769 2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1369 2.6411 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 1.2157 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5429 -0.9427 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4079 -0.3913 2.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9087 -1.1527 -1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 4.1307 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3355 2.7408 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4204 -1.6245 1.7621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8821 -2.4437 -2.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5273 -3.0428 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4062 -1.2998 -2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7986 -3.2703 -1.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5052 1.4242 0.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 4.8577 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3778 -4.0929 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2099 -2.3878 -2.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 -4.9107 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 -4.2865 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4546 1.4903 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1887 4.9125 -3.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 3.2316 -2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 39 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 26 1 0 0 0 0 7 62 1 0 0 0 0 8 29 1 0 0 0 0 8 39 1 0 0 0 0 8 71 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 17 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 25 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 27 1 0 0 0 0 23 63 1 0 0 0 0 24 28 2 0 0 0 0 24 64 1 0 0 0 0 25 30 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 29 2 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 68 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 69 1 0 0 0 0 32 37 2 0 0 0 0 32 70 1 0 0 0 0 33 36 2 0 0 0 0 33 37 1 0 0 0 0 33 38 1 0 0 0 0 34 40 1 0 0 0 0 34 72 1 0 0 0 0 35 41 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 75 1 0 0 0 0 38 39 1 0 0 0 0 38 76 1 0 0 0 0 38 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > 44142749 > 1.6 > 1 39 60 149 33 107 206 114 65 127 193 17 4 137 99 92 112 105 226 16 223 25 159 211 155 131 54 161 222 213 67 71 189 104 10 170 86 156 56 134 172 75 185 38 61 91 219 195 160 87 80 53 249 166 177 64 31 145 150 232 98 50 245 74 231 220 171 24 246 180 237 43 79 190 201 233 162 128 93 76 144 212 203 13 81 236 146 78 18 133 29 11 181 164 115 77 174 200 97 42 239 21 117 100 215 57 238 32 141 40 55 41 34 251 88 89 66 15 51 165 118 72 214 59 182 8 175 121 208 183 132 23 168 192 157 22 35 147 37 20 153 101 82 205 9 139 210 173 163 90 184 158 151 113 135 125 242 120 28 207 85 234 119 218 169 122 73 5 202 188 103 197 217 241 111 247 129 154 96 235 47 84 27 36 110 116 106 138 12 94 140 152 216 167 63 225 198 221 45 227 30 136 6 186 148 52 229 19 209 240 199 244 48 196 194 102 176 83 46 68 126 224 248 130 243 191 142 58 250 204 70 14 179 230 143 109 69 3 187 44 178 2 49 108 228 95 26 62 123 7 124 > 60 1 -0.57 10 -0.2 11 -0.2 12 0.06 13 0.3 15 0.3 16 0.54 18 0.3 19 0.57 2 -0.57 20 0.09 21 0.57 22 0.06 23 -0.15 24 -0.15 25 0.14 26 0.12 27 -0.15 28 -0.15 29 0.12 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.2 39 0.57 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 0.1 44 0.1 45 0.1 46 0.1 47 0.1 5 -0.51 6 -0.66 62 0.37 63 0.15 64 0.15 67 0.15 68 0.15 69 0.15 7 -0.55 70 0.15 71 0.37 72 0.15 73 0.15 74 0.15 75 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 0.05 > 15.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 6 20 23 24 27 28 29 rings 6 26 31 32 33 36 37 rings 6 30 34 35 40 41 42 rings 6 6 12 14 15 17 18 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 02A1909D00000001 > 120.3288 > 50.748 > 10939801 23 18411417341109473632 11017883 126 17824266114627856845 12677640 9 18050565441841457519 13165054 27 17414982837538345016 13347071 3 18197500838518514518 13383665 225 18261970634953436476 14017578 135 18343023324363990007 14394314 77 18412262865430401265 15276724 80 18411130312772074702 15406563 185 18128561339261108100 15419008 145 18262503816209135834 15444296 9 18272368668671864414 15968369 153 18413114973829835118 16112460 7 18342176665459936032 18738133 686 18335974333869654296 21458453 9 18409732841629269857 21792965 270 18189909779991111283 24771293 8 18342454880440613159 373842 8 18336271218808909277 3918712 181 18339072692789905929 4756261 7 18410859849970055389 50677037 204 18409729521861999951 9961470 85 18196929096798472665 > 820.94 24.06 6.26 1.69 14.26 1.46 -0.3 5.94 12.15 0.12 -1.8 -0.68 0.87 0.11 > 1752.798 > 452 > 2 5 10 $$$$