54687246 -OEChem-04262418133D 60 63 0 1 0 0 0 0 0999 V2000 -3.0271 -0.3955 2.1842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7557 -1.4986 3.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0160 -2.5202 0.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -2.6516 1.2712 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 1.1130 -2.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 -3.1801 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8441 -2.3543 -2.6499 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1848 1.7122 0.4399 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4397 2.2357 -0.7922 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0580 -1.7021 -2.7232 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7577 1.2242 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9265 -0.2605 1.2846 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3528 1.5395 0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7567 1.1084 1.2583 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8395 1.6572 -0.1284 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6241 -0.3678 1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6921 -0.7694 2.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 1.5527 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 -1.1824 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9100 0.7069 -1.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 0.4828 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6059 -0.7477 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -1.2936 1.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.8840 0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1300 0.8695 -0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1376 2.1998 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2007 2.5648 1.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5839 -1.8345 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -1.6824 -2.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9737 -0.0865 -1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7011 -1.4378 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 2.9421 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9079 2.9402 -1.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8138 1.8370 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 2.6204 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 1.0523 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 1.6192 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5565 2.6442 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7080 1.8867 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0519 2.4273 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1723 -1.3420 2.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8112 3.1285 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3626 1.4483 -1.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 2.4024 -0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7109 2.1017 2.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 3.5484 1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2318 2.7327 1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2239 -3.0592 -0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5357 -2.8122 1.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8474 0.2100 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3721 -2.1725 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -1.1304 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3057 -2.3045 -3.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1070 -3.6620 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 3.1819 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1595 2.3398 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6578 3.8808 -0.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5506 2.7788 -2.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8982 2.5966 -2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 4.0179 -1.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 41 1 0 0 0 0 2 17 2 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 23 1 0 0 0 0 4 49 1 0 0 0 0 5 20 2 0 0 0 0 6 28 1 0 0 0 0 6 54 1 0 0 0 0 7 29 2 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 25 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 29 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 23 2 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 28 2 0 0 0 0 25 30 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 30 31 2 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 M END > 54687246 > 0.8 > 1 3 5 7 4 2 8 10 11 9 6 12 > 39 1 -0.68 10 -0.8 12 0.48 14 0.14 15 0.33 16 -0.12 17 0.49 18 0.14 19 -0.06 2 -0.57 20 0.49 21 -0.14 22 0.03 23 0.05 24 0.03 25 0.1 26 0.27 27 0.27 28 0.08 29 0.62 3 -0.53 30 -0.15 31 -0.15 32 0.37 33 0.37 4 -0.53 41 0.4 48 0.45 49 0.45 5 -0.57 50 0.15 51 0.15 52 0.37 53 0.37 54 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.84 > 3.6 > 15 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 9 cation 6 11 12 13 14 16 17 rings 6 11 12 15 19 20 22 rings 6 14 16 18 21 23 24 rings 6 21 24 25 28 30 31 rings > 33 > 1 > 3 > 0 > 0 > 0 > 1 > 288 > 0342760E00000001 > 127.1877 > 76.281 > 10165383 225 16589730945281758075 10369192 42 16806190803352173134 10928967 22 15912754124167582310 11595378 159 13695878029590468136 12363563 72 14261340362675401035 13103583 49 8645951982706201508 13224815 77 18409732889359219384 13544653 18 11383826056734566728 13726171 33 17203059602591826216 13782708 43 16227472641707609499 14341114 328 12252768962431534829 14790565 3 18123760751077716217 14932701 244 18044092590628007287 15484559 13 15664202485969552884 15664445 248 16979236547721104303 17809404 112 14764050234595746084 19309040 13 18119277114220967500 19319366 153 18336264544324223625 20775530 9 16626286696080820095 21033648 144 17604710126872304996 21033648 29 17095807629022481060 21781051 124 17346585380248529277 22393880 68 17917992828059710852 22907989 373 17684093856684258564 22956985 138 13492402764801017800 23227448 37 17894642447753794745 23559900 14 16629944561108016242 238 59 18193828465402469678 25265897 201 17912681009464734276 27425 322 18333447625799449845 340366 18 18127966404127251982 3459 110 8358268050558039860 463206 1 17986949653046651574 508706 21 17531240682383729540 5252454 2 16732991886048227058 574716 61 18411412908413347140 633830 44 18260553324850521896 70251023 43 17699557349779054319 > 623.1 10.55 3.4 2.45 5.03 0.13 -0.43 5.19 -4.63 1.28 -0.65 -2.33 -0.92 -1.86 > 1368.378 > 331.4 > 2 5 10 $$$$