54695988 -OEChem-05072401393D 38 40 0 0 0 0 0 0 0999 V2000 -2.7043 -2.0706 -0.7966 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9712 -0.8124 1.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 2.7933 -1.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5282 2.5835 0.7878 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7066 -2.7619 -1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4073 -1.7557 -1.3748 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2032 1.4027 -1.0928 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2095 0.4563 0.0418 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4655 -2.9271 0.6611 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0177 -0.4292 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 1.0414 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 0.3028 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6234 -0.0209 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6201 0.5060 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4124 -0.5865 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 1.8229 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3055 1.4589 0.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6203 -1.5253 1.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 -0.0417 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 1.6740 0.6352 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 -0.5111 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9448 -1.8735 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 -1.1324 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6023 1.7495 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 0.6570 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7771 1.9168 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8237 -0.4148 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0746 -2.1277 1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 0.5317 -1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6771 2.5632 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4389 -1.3501 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3976 -2.7248 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7138 -1.4047 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0669 2.6583 1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4746 0.7154 0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -0.4684 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5002 -3.0452 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0698 -3.7376 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 36 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 12 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 18 22 1 0 0 0 0 18 28 1 0 0 0 0 19 23 1 0 0 0 0 19 29 1 0 0 0 0 20 24 1 0 0 0 0 20 30 1 0 0 0 0 21 25 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 25 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 54695988 > 0.8 > 1 29 25 2 30 28 31 24 8 7 11 10 9 12 15 13 26 17 20 22 6 14 16 27 23 21 5 3 4 18 19 > 38 1 1.45 10 0.03 11 0.03 12 0.12 13 0.05 14 0.12 15 -0.01 16 0.62 17 0.62 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.42 38 0.42 4 -0.57 5 -0.65 6 -0.65 7 -0.55 8 -0.55 9 -0.98 > 4 > 11 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 donor 6 10 12 18 19 22 23 rings 6 14 15 20 21 24 25 rings 6 7 10 11 12 13 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 36 > 0342983400000001 > 63.0156 > 55.867 > 10062212 137 18411419522599575023 10616163 171 18341897423903278959 10622 236 18269256019261502943 11045977 3 17489577957666067912 11524674 6 16701731658000244702 11578080 2 17774152551849488240 11796584 16 17988647380714638118 12236239 1 18336270063199352248 12467345 10 18335704927128305972 12553582 1 18114167614955821098 12633257 1 18411983550753227447 12788726 201 18270975548172901656 13167823 11 18409169921745867752 13692114 37 17395826814176267252 13726171 33 17627262222137503953 13911987 19 16299539118381099230 15250474 111 18339635732795917286 15537594 2 18260549987661160282 16752209 62 18129935789125926759 17349148 13 18131913754335246149 17357779 13 16588023489997630028 17818456 19 18271812297854037505 1813 80 18041567927594582918 19141452 34 18341612577329280852 200 152 18260834756698484512 20511986 3 18336537266226591568 20600515 1 17561371664260393865 20612939 158 17894919537416214436 20681677 155 18412545396725980289 21033648 29 15410902838169859753 21267235 1 18335992986200210769 21634736 98 18263363745105912624 21703447 108 17626932429136629993 21781055 127 17416152524077263065 21857420 4 14353449956580518138 221357 26 17676203546321192533 23402539 116 18334294241384253690 23557571 272 17346045454871411600 23559900 14 17988916803622986224 23566358 27 17969231207716324741 3004659 81 18408888421368423668 338550 245 18412268302700794750 351380 3 18334012757453702602 46194498 28 16298395690148090070 463206 1 18187369843811752274 469060 322 14129625557491638259 508706 21 17846503664068930623 5104073 3 18201442522999936441 5385378 56 17770795524655861961 559249 180 18339360769173548313 602551 16 17917707989885977178 7226269 152 17489591108909072241 9981440 41 17398956466861376712 > 474.05 12.09 2.88 1.23 2.79 0.53 0.14 3.34 -0.39 -1.56 0.57 0.22 0.2 -2.34 > 1029.747 > 258.6 > 2 5 10 $$$$