70542198 -OEChem-03292409203D 42 43 0 0 0 0 0 0 0999 V2000 1.7431 2.3861 -0.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -0.6199 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9966 2.6099 -0.8863 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8884 0.9348 1.9274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9028 -1.2116 1.8040 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 -1.1228 -0.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5871 0.2242 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4078 0.8528 0.7156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9998 0.9656 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 0.3796 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5201 1.9118 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8873 2.0247 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6315 0.2112 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6273 2.4978 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 0.4568 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9939 -0.6409 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 -1.0909 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 -1.2155 -0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 -2.1156 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0288 -2.2401 -1.6086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2800 -2.6902 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 3.4710 -1.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 -1.2683 0.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8544 -2.0703 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0752 -1.8355 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9868 -0.8050 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9433 -0.4471 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3376 0.9830 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 -0.3992 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6016 3.3228 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7410 -0.6605 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4134 -0.8932 -1.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8624 -2.4662 0.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5557 -2.6877 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7258 3.3231 -1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7806 -3.4879 -1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3365 3.1861 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 4.3686 -1.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8159 3.7183 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 -2.8084 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 -2.4341 -1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8833 -0.4295 -0.1905 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 35 1 0 0 0 0 4 15 2 0 0 0 0 5 23 2 0 0 0 0 6 26 1 0 0 0 0 6 42 1 0 0 0 0 7 26 2 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 M END > 70542198 > 1 > 1 53 27 45 39 86 35 43 11 23 25 93 75 50 26 36 46 68 17 77 31 89 41 55 29 82 92 10 51 79 95 71 73 3 22 14 80 96 24 7 12 13 38 67 94 28 16 69 52 48 63 19 81 2 54 6 62 88 90 18 34 84 57 42 58 30 44 74 49 21 60 76 47 56 9 15 61 5 65 87 32 70 72 64 4 40 91 59 78 8 66 83 33 20 37 85 > 37 1 -0.36 10 -0.15 11 0.08 12 0.08 13 0.42 14 -0.15 15 0.4 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.28 23 0.71 24 -0.14 25 -0.14 26 0.71 27 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 4 -0.57 40 0.15 41 0.15 42 0.5 5 -0.57 6 -0.65 7 -0.57 8 -0.14 9 0.09 > 8 > 9 1 1 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 6 7 26 anion 6 16 17 18 19 20 21 rings 6 8 9 10 11 12 14 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0434637600000001 > 91.5933 > 45.734 > 10042902 136 18129940195129642791 10622 236 17842261843183755687 11135609 201 11746935357203716125 11315621 136 18191869148192764915 11578080 2 18056171792066389369 117089 54 18052541255779018119 12553582 1 18186520977595260427 12633257 1 15123223407632909303 13009979 54 18272658986753797521 13583140 156 15913325750097034211 13690498 29 18260547792837777389 13757389 114 18048603620575583445 13782708 43 18200594675767475866 14114206 34 17023180475324441121 14251764 30 17988926635388454826 14556957 393 17386300808809603076 14767858 380 18040444304337138830 14950920 106 15626218069902267675 15537594 2 18336834078415641099 17780758 139 17632297843990470355 1813 80 18408036312340937395 18222031 100 18409724071348223250 19438510 23 11025787674756429807 20775530 9 18271512178772506443 21033650 10 16153694437253775893 21344244 246 18117283764601908180 21403212 168 10015593765998036998 21756936 100 8214140755328156897 23559900 14 18410565198155272673 23622692 118 18411136956986293861 25147074 1 18341066197761082057 2838139 119 12107788527203186467 3004659 81 18338791316866819083 4280585 95 18261105296793733570 46194498 28 17678168493948458901 999808 66 16558753369838607670 > 493.98 14.8 3.49 1.44 11.41 1.65 0.16 -14.39 -1.99 -0.82 -1.93 -0.44 0.06 -1.39 > 1059.342 > 270.9 > 2 5 10 $$$$