58970420 -OEChem-04252405393D 73 77 0 1 0 0 0 0 0999 V2000 5.8020 -3.0572 1.3135 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 -1.4493 2.1626 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7570 -2.7430 0.6450 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0738 -2.1622 -0.2015 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6207 0.4018 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1378 -0.7150 -0.8192 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7696 1.8215 2.3897 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0843 0.7398 -1.5245 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 -2.4540 -0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8507 -3.8482 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3918 -1.3790 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3085 -4.1583 -0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8487 -1.6921 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2504 -3.0840 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5348 -1.0549 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2349 -3.3509 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3520 -0.4108 -0.3173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5367 0.9559 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9232 -0.1447 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7697 0.7244 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2161 -0.4006 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8863 1.3150 1.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0334 2.4384 2.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 0.1828 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 3.7567 1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 1.0416 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 3.5952 0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6591 -0.1078 -0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0180 3.1144 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 -1.1682 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7559 3.9347 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 2.9731 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3355 2.7444 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5736 3.7934 -1.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6731 -1.3718 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9027 -2.0830 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6135 3.3127 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 0.5105 -2.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1456 -0.5209 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5247 -2.4631 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2691 -4.6475 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7174 -3.9286 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2848 -1.3085 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1703 -0.3859 -0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5852 -5.1321 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4253 -4.2348 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9961 -1.6227 -1.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5024 -0.9423 0.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2765 -3.3015 -0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2429 -3.1074 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -0.2486 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2591 -1.3834 -2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1795 -3.1124 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 -3.7938 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4496 -4.1090 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0991 1.8015 3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3546 -1.0726 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7947 1.9982 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1063 2.6683 3.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8673 1.7602 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 4.4522 2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 4.2455 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 1.5062 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0653 4.3090 0.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6344 2.5965 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2636 1.8113 0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7290 3.5390 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0898 2.5849 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3788 4.0556 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3073 -2.1860 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4707 3.2007 -3.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6413 1.2018 -2.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1290 -0.6605 -2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 18 2 0 0 0 0 6 17 2 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 23 1 0 0 0 0 7 56 1 0 0 0 0 8 28 1 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 13 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 17 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 57 1 0 0 0 0 22 26 2 0 0 0 0 22 58 1 0 0 0 0 23 25 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 26 1 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 1 0 0 0 0 27 31 2 0 0 0 0 28 30 2 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 34 1 0 0 0 0 31 64 1 0 0 0 0 32 37 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 37 2 0 0 0 0 34 69 1 0 0 0 0 35 39 2 0 0 0 0 35 70 1 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 58970420 > 1.4 > 7 70 103 88 50 64 102 93 104 13 21 24 29 73 92 108 42 34 32 91 37 72 107 68 109 67 30 9 36 69 86 53 55 46 94 90 85 106 23 17 15 58 62 105 97 99 48 25 71 98 80 101 54 89 100 44 66 79 74 78 83 45 81 6 47 22 84 38 43 49 39 12 95 41 59 63 4 26 76 10 40 56 87 51 82 5 27 19 60 75 28 2 65 61 77 31 96 3 110 8 18 33 20 57 35 11 14 52 111 1 16 > 43 1 -0.34 15 0.41 16 0.27 17 0.48 18 0.41 19 0.31 2 -0.34 21 -0.15 22 -0.15 23 0.37 25 0.14 26 -0.15 27 -0.14 28 0.31 29 -0.14 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.14 34 -0.15 35 -0.15 36 1.16 37 -0.15 38 0.16 39 -0.15 4 -0.81 5 -0.62 56 0.4 57 0.15 58 0.15 6 -0.62 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.87 70 0.15 71 0.15 72 0.15 73 0.15 8 -0.62 9 0.27 > 10.2 > 10 1 4 cation 1 7 donor 1 8 acceptor 3 5 6 17 cation 3 5 7 18 cation 6 19 20 21 22 24 26 rings 6 27 29 31 32 34 37 rings 6 5 6 17 18 19 20 rings 6 8 28 30 35 38 39 rings 6 9 10 11 12 13 14 rings > 39 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0383D13400000007 > 113.2944 > 50.924 > 10079526 769 18119826930401436157 11456790 92 17916321596878677619 11991303 11 18189894206624091333 12166972 35 18196374938917782827 12633046 712 18057880243882117210 12788726 201 18412548716725839114 131258 43 17980787118153544156 13583140 156 17678479480147146008 13690498 29 18342176674434908390 13782708 43 18131345332392990831 13911987 19 16393549265142440871 14068700 675 18340775939512681213 14340393 91 18187359996005396967 14347332 77 18335697234942229030 16628084 112 18334573495462959203 17349148 13 17486194636086998680 17686467 74 18340203098734984144 19958102 18 18195515996206659652 20587220 17 12904326256708649263 20775530 9 18271517719021413949 21703447 108 18268701874475717952 25223398 141 18409166572025162301 255183 451 18049441745526819607 3552219 110 18128552615591951849 4046055 25 18263641921874827191 4058900 60 17623012296696547033 4144715 1 17901383717570488251 469060 322 18335712624116291521 513202 73 18334296436128548427 5219985 9 18340771550167036879 6057620 51 18187372081816729038 6700243 42 17985299350544049380 70251023 43 18262235633132936632 7237137 82 18411141312040959916 > 755.88 16.73 5.94 1.96 9.47 1.9 0.38 -21 -4.21 -9.9 -0.22 1.19 1.79 -1.5 > 1647.175 > 414 > 2 5 10 $$$$