49786470 -OEChem-04182407183D 63 67 0 0 0 0 0 0 0999 V2000 -4.8553 3.2509 -0.4416 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9940 -1.6709 -0.3202 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5969 -2.7993 0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0355 -4.5062 0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0380 2.4585 -0.2132 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4128 -4.5078 0.1926 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 0.2122 0.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8391 -2.2376 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7735 -4.1559 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 -2.2673 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 -3.1179 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1014 -0.8222 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1085 -2.5793 0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -3.3091 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7563 1.7740 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5281 0.8796 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6204 -5.0014 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 -1.5644 0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4981 -1.6952 1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0181 -2.9559 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7741 -0.3081 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 0.0326 0.8427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 -1.1877 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3172 -2.4484 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0615 -1.0357 0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0272 1.0607 -1.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9348 1.4014 0.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6074 1.9154 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1352 1.5642 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0556 3.6603 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8233 4.1190 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5397 3.8851 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 5.2273 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5004 4.7595 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 6.1017 1.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7447 5.8678 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2115 -1.1915 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7882 -3.2841 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 1.2067 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 2.5062 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3022 0.1120 0.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5247 1.4700 1.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7588 -6.0930 0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 -1.3994 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7298 -3.6408 -1.6324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 -0.9588 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -0.3496 1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4516 0.7302 1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0678 -0.5280 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -2.7503 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5509 1.4557 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6185 2.0400 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0403 1.1996 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0957 2.0855 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2018 0.7004 0.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2775 4.3635 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9012 3.4274 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0109 4.1871 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3261 3.0419 -1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 5.4140 1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 4.5803 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2185 6.9647 1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9357 6.5493 0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 25 2 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 9 2 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 17 2 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 7 48 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 17 1 0 0 0 0 10 11 2 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 27 2 0 0 0 0 22 47 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 32 59 1 0 0 0 0 33 35 2 0 0 0 0 33 60 1 0 0 0 0 34 36 2 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 49786470 > 1 > 1 30 41 22 53 35 2 33 26 34 40 12 54 32 14 49 25 48 50 38 9 21 10 52 3 31 36 8 19 28 6 47 23 51 46 24 11 43 7 4 42 20 18 56 27 15 13 44 29 16 37 5 55 39 17 45 > 53 1 -0.17 10 -0.18 11 0.14 12 0.05 13 0.03 14 0.08 15 0.27 16 0.3 17 0.47 18 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 0.08 29 0.27 3 0.33 30 0.27 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 4 -0.57 43 0.06 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.73 8 -0.2 9 0.1 > 9 > 11 1 1 acceptor 1 2 acceptor 1 5 cation 1 6 acceptor 1 7 donor 3 3 4 9 cation 5 3 4 8 9 14 rings 6 12 21 22 26 27 28 rings 6 13 18 19 20 23 24 rings 6 3 6 9 10 11 17 rings 6 31 32 33 34 35 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7AE6600000001 > 113.9629 > 55.942 > 10816530 23 18048598114453214657 10842077 115 15801292954047220421 10951579 204 18338254734255517180 10985338 8 18342448206963709962 11059845 2 17832673835021594042 11408170 253 18264216983810797868 11476731 118 18196084667695491600 11477941 20 18127402569722220023 11621639 148 18337687390671877659 11761917 142 18341037567767595816 11828042 53 18411986824511109696 11973864 220 18115878567657970228 12107183 9 17901370209091909946 12655364 74 18055064618042773644 13347071 3 18339080518616542748 13974486 27 17908709775893704328 14512766 119 18334293171726472518 14747282 140 18408891711562253965 14790565 3 18050848819218946475 15320467 1 18411133606737885441 15400415 2 18051408474864783280 15406563 228 17836365948244258024 155225 5 18411417306465087176 15569901 51 17832987526822446692 15684393 108 13254220778770367792 16728433 281 18338815455121528388 16990350 14 17762333613526121283 20771845 165 18272101512610509078 21772524 286 18337672044601176180 21792964 463 17895484738945244996 21795232 40 18041541578113141157 3388396 114 18269252673913846639 3418910 222 18048330121637379870 3525247 154 18272645779534788096 3918712 181 18121205494655040613 4144715 1 18262806280501936290 437795 83 18341327894249487878 4487111 67 18338794507436981792 4756261 7 17913237303484820217 50009960 94 10200197932717004545 50677037 204 18408040706351509532 508180 173 17118610177734028851 5951187 136 17121700913582657215 6036956 94 18337105645140319309 6176135 31 17761767365038018217 6201320 215 18339917208605597192 636783 98 17828791735032868324 6475588 51 18264767847842474372 6673363 416 17904772429407516278 > 704.22 19.55 10.36 1.03 53.65 9.7 -0.03 18.18 -3.84 -12.9 0.99 0.02 0.35 -1.6 > 1548.592 > 380.3 > 2 5 10 $$$$