444150 -OEChem-10012103393D 33 34 0 1 0 0 0 0 0999 V2000 -3.7249 -0.9713 0.2695 P 0 0 0 0 0 0 0 0 0 0 0 0 0.7010 3.3217 -1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2009 2.4634 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 0.4332 0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7367 -1.8370 1.2124 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5561 -1.6644 -1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1398 -0.8571 0.7567 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8780 0.6874 1.4449 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3979 1.9147 -0.9373 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3841 1.1769 -0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0830 1.8356 -0.4714 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8091 -0.1672 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7461 -0.4492 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0589 1.6755 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6005 0.4029 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4856 -1.1740 -1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3783 -1.6926 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 -2.4227 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0415 -2.6758 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4430 1.5196 -1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 2.4176 -1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -0.1743 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5560 -0.0846 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0308 2.6426 1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 0.7782 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7644 -0.9952 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1036 -1.8906 1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 3.6964 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 1.8988 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -3.2028 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5145 -3.6528 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0269 -2.7231 1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0253 -2.5065 -1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 5 32 1 0 0 0 0 6 33 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > 444150 > 0.6 > 1 57 99 68 83 38 18 101 10 52 79 30 66 88 111 89 67 74 102 103 49 53 87 15 4 34 31 81 50 32 8 55 110 95 7 64 107 19 105 98 73 9 11 39 91 47 2 21 27 109 25 86 78 5 42 106 13 61 6 70 22 24 108 72 20 84 90 37 77 14 80 28 54 96 40 3 36 82 104 16 33 59 44 100 76 12 46 17 63 97 45 85 41 56 93 35 26 62 65 48 69 23 94 51 92 71 60 58 75 29 43 > 28 1 1.51 10 -0.18 11 0.28 13 -0.15 14 -0.3 15 0.28 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 24 0.15 25 0.27 26 0.15 27 0.15 28 0.4 29 0.4 3 -0.68 30 0.15 31 0.15 32 0.5 33 0.5 4 -0.55 5 -0.77 6 -0.77 7 -0.7 8 0.03 9 0.46 > 5 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 8 donor 4 1 5 6 7 anion 5 8 10 12 13 14 rings 6 12 13 16 17 18 19 rings > 19 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0006C6F600000001 > 1.1149 > 61.03 > 11067466 332 18411423950990438740 11471102 22 17773580638610315054 116883 192 18336266752064351661 117890 22 18342456993622271815 12363563 72 18186803552078395091 12400797 245 18412255138630852574 12506688 2 18411139164483186009 12553582 1 18410296934239092543 12633257 1 17843693166229087145 13533116 47 18267312113680378307 14251705 54 18409730690008935475 14252887 29 18408605885334474049 14790565 3 17906731758617120412 14848160 33 18261387910095227919 14863182 85 18264775535321373948 15422964 175 18409164394202001357 15885798 251 18335146371533252329 16945 1 17987780961262283900 17818456 19 17987534636741094297 20645477 70 18116428344491700831 20871998 22 18408323272133628261 21452121 199 18260833661681965748 23184049 29 18337669689972147638 238078 22 17839193913652283262 2748010 2 18268135488094649148 3797600 57 15768641182306750195 549884 4 7925642102154076813 568465 68 17558528245976307090 81228 2 18263929843407823801 8809292 202 17693092968631716750 8988823 20 17632004334847750865 > 354.66 7.06 3.34 1.26 7.64 0.97 0 -5.67 -1.97 -0.81 0.62 -0.28 -0.06 0.67 > 737.465 > 203.9 > 2 5 10 $$$$