49786470 -OEChem-05221318133D 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 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 9.2018 0.7004 0.0804 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 58 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 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 18052256494581503425 10842077 115 15831990824773487301 10951579 204 18339060629034036732 10985338 8 18334867155894573066 11059845 2 17835835210124324282 11408170 253 18268983190623547692 11476731 118 18193000318536247824 11477941 20 18117567227758366199 11621639 148 18339627972860327451 11761917 142 18336277794815855400 11828042 53 18409443727130507840 11973864 220 18129091231385229876 12107183 9 17911254024056666426 12655364 74 18045789988364942412 13347071 3 18338234843850927644 13974486 27 17903914457792622216 14512766 119 18343022190244418886 14747282 140 18412538838876227213 14790565 3 18050005790147910955 15320467 1 18410296942813657345 15400415 2 18049446134372011952 15406563 228 17832143097744125168 155225 5 18410013243001319112 15569901 51 17835521518872381028 16728433 281 18338499908169258564 16990350 14 17762060243152698179 20771845 165 18261098661096648982 21772524 286 18339643318625923188 21792964 463 17917139495900241732 21795232 40 18059313031792263141 3388396 114 18263947500245056367 3418910 222 18052524487914405662 3525247 154 18260554394329560576 3918712 181 18123764303026011237 4144715 1 18270393894281101474 437795 83 18335987467489132038 4487111 67 18338520853595717152 4756261 7 17899386931603385081 50009960 94 8254642893692943777 50677037 204 18413389843305541660 508180 173 17108746987202227763 5951187 136 17105656251499630271 6036956 94 18340209716789386317 6176135 31 17762626491641204393 6201320 215 18337398154451918344 636783 98 17839717311495138788 6475588 51 18268432326824323460 6673363 416 17907851804989356534 > 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 $$$$