442630 -OEChem-03282412583D 84 86 0 1 0 0 0 0 0999 V2000 3.4132 -0.6295 -1.0129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 1.2442 -0.0958 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6894 -0.9639 -1.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5872 0.8209 -1.6181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7602 -1.7741 -0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0273 1.3311 -0.8265 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9937 -2.5803 0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5395 2.4205 0.0344 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6299 -2.1943 -1.5163 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1122 1.7585 -1.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1203 -2.0395 -1.1496 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3152 2.2839 -0.9114 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4548 -2.4500 1.2574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6852 2.9681 0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4362 -2.8004 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 3.4033 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0558 -2.1543 1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6185 1.8533 0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4412 -2.0896 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 2.8835 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2602 -1.3818 -2.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4770 0.5909 -2.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 -3.3649 0.9784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4684 2.2753 2.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 -3.4674 0.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 1.6102 1.7871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2728 -2.3394 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3966 2.5973 0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6817 -1.1968 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 1.9105 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -0.2316 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0486 0.6457 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 1.2743 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6495 -0.2133 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7925 -3.6344 0.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1441 3.2260 -0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4304 -3.2506 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 2.5707 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7287 -2.4423 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 2.6956 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6355 -3.1094 2.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -1.4277 1.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3472 3.8323 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 2.2075 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4531 -2.5858 0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3797 -3.8782 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7009 3.6929 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5893 4.2868 -0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2128 -1.8498 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2552 0.9649 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3576 -1.1706 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 -2.8545 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3513 1.4148 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2480 1.0372 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6324 -1.2356 0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9748 -1.8872 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 3.3212 2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7010 3.7081 1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 -0.3046 -2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8959 -1.6637 -3.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2205 -1.5672 -3.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3043 0.8633 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 0.3147 -3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7688 -0.2997 -2.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5954 -4.2361 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -3.4511 -0.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8969 3.0600 3.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0431 1.5256 3.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 -3.5630 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7823 -4.4122 0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 1.1169 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1794 0.8158 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1872 -2.7700 -0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 -1.9609 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7376 3.2249 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 3.2743 1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -0.6666 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1826 -1.6210 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1150 2.6867 -0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0129 1.1867 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 1.4967 -2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 1.6907 -1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0541 0.4672 1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5007 -0.7579 0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 31 1 0 0 0 0 2 12 1 0 0 0 0 2 32 1 0 0 0 0 3 31 2 0 0 0 0 4 32 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 49 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 50 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 23 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 24 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 25 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 24 26 1 0 0 0 0 24 67 1 0 0 0 0 24 68 1 0 0 0 0 25 27 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 28 1 0 0 0 0 26 71 1 0 0 0 0 26 72 1 0 0 0 0 27 29 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 30 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 34 1 0 0 0 0 29 77 1 0 0 0 0 29 78 1 0 0 0 0 30 33 1 0 0 0 0 30 79 1 0 0 0 0 30 80 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 81 1 0 0 0 0 33 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END > 442630 > 0.8 > 10 5 22 8 2 4 15 6 17 21 7 14 20 23 18 9 3 19 1 11 13 16 12 > 18 1 -0.43 10 0.27 11 0.28 12 0.28 2 -0.43 3 -0.57 31 0.66 32 0.66 33 0.06 34 0.06 4 -0.57 49 0.36 5 -0.9 50 0.36 6 -0.9 7 0.27 8 0.27 9 0.27 > 4.8 > 8 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 5 7 9 11 13 15 rings 6 6 8 10 12 14 16 rings > 34 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C1060000000A > 22.364 > 40.596 > 11285246 1 16761157838993907830 12104220 1 17110701390595579562 12156800 1 17896024610984005230 13111901 137 18267600155245411620 13165053 103 17053907337818293054 13165054 342 17750780242184597416 13402501 40 18339930414669767416 13617811 41 17968090915986458141 14020679 6 17840882780703336385 144659 39 15720490106899601439 14787075 74 18411983516372468061 15406563 190 17241047588151707701 15406563 42 18042979842348296820 15406563 5 13840804610509262071 15629462 23 17556883338185002102 15721738 202 17059199523025977047 15968369 153 17988916804023743768 15968369 26 18123723436422622592 15975801 100 17168137906718859516 17852330 162 18189914174882320260 20764821 26 18335408029040210587 23559900 14 18337390538974404933 238 59 18271248210372385024 238918 7 18125707135344035026 3052486 1 17894911879388830938 3298306 158 18341043120622056944 3493558 16 17752223917799173838 354706 132 18118985610959389724 392239 28 18409174289669462114 437795 51 18343866636190574237 469060 322 16660943122716416839 484989 97 18340499928114159574 5047190 48 17258775348368976072 508706 21 18189614020185328107 59755656 215 18338512040760240505 > 666.26 11.81 5.04 2.36 0.87 0.56 -0.5 -1.58 -1.88 0.64 1.89 -0.68 -0.07 3.33 > 1318.801 > 391.2 > 2 5 10 $$$$