70679542 -OEChem-04262401283D 66 69 0 0 0 0 0 0 0999 V2000 -0.1322 -4.4805 -0.6752 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4429 0.8761 -1.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2246 2.5177 2.3141 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2556 -2.0305 -0.1249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 -2.5295 -0.2737 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -4.2503 0.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3475 2.6925 -2.6562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3263 -1.1487 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1086 -2.5052 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -0.8821 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3907 -0.1698 -1.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3184 -3.0262 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1234 -3.2430 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -3.1313 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3843 0.3374 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 0.9999 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3006 -0.3886 -2.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3598 -2.9337 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4278 1.7318 -2.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 1.9507 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.5621 -2.9158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5902 -1.4804 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1153 1.0548 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7584 -0.8452 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6352 -0.7719 2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7986 2.2406 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1086 0.5324 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5872 3.9078 -1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0712 2.4739 -3.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9718 0.4984 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8485 0.5714 2.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0169 1.2066 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4752 2.9040 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7850 1.1958 2.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 2.3816 2.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2066 3.1815 3.0619 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2346 -2.1341 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5551 -4.2009 -0.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -2.6652 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 1.1854 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1401 -1.2918 -3.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -3.4565 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7892 -3.4045 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2776 -1.5324 -0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 2.8416 -0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 0.3454 -3.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0246 -5.0145 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -4.4697 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5086 -1.3858 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7213 -1.2555 2.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8204 2.6704 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -0.3741 1.8778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 3.6840 -0.9065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6719 4.5029 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3269 4.5495 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3853 2.3853 -4.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6982 1.5774 -3.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7433 3.3086 -4.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8833 0.9882 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0653 1.0617 3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 3.8274 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7759 0.7923 3.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 2.8987 3.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5366 4.2149 3.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2633 3.2240 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0838 2.7388 4.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 32 1 0 0 0 0 3 36 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 4 37 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 12 1 0 0 0 0 6 47 1 0 0 0 0 6 48 1 0 0 0 0 7 19 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 30 1 0 0 0 0 24 49 1 0 0 0 0 25 31 2 0 0 0 0 25 50 1 0 0 0 0 26 33 1 0 0 0 0 26 51 1 0 0 0 0 27 34 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 33 35 2 0 0 0 0 33 61 1 0 0 0 0 34 35 1 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 70679542 > 1 > 1 18 81 25 65 43 28 66 44 30 97 41 19 17 87 60 82 49 62 51 35 15 95 71 32 73 78 57 8 74 12 20 96 40 91 36 94 34 55 69 3 61 86 56 52 75 84 10 11 63 38 89 24 42 22 83 88 58 77 70 26 72 67 46 27 39 50 33 37 80 54 85 92 7 76 6 14 31 64 93 9 21 48 2 45 5 79 90 59 29 16 4 47 53 68 23 13 > 53 1 -0.57 10 -0.24 11 0.05 12 -0.07 13 0.72 14 0.3 15 0.57 16 -0.15 17 -0.15 18 0.14 19 0.1 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 0.27 4 0.03 40 0.15 41 0.15 44 0.37 45 0.15 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 59 0.15 6 -0.88 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.84 8 -0.05 9 -0.09 > 10 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 1 7 cation 5 4 8 9 10 12 rings 6 11 16 17 19 20 21 rings 6 22 24 25 30 31 32 rings 6 23 26 27 33 34 35 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 04367BF600000001 > 118.712 > 66.052 > 10462674 125 18189051070263503507 11578080 2 18338230475367767889 12128747 34 17558861531306890596 12422481 6 18113333124432835042 12655364 74 16262348455300112600 12788726 201 17023198118659424061 13560911 43 17537161720245990675 13965767 371 18191608375132364619 14040222 75 14743563786082099433 14068700 675 17477752950317263215 14400156 162 16245982744263705130 144659 39 17823958100668213888 14840074 17 17823992336052672244 15775530 1 18043246843005600012 20587220 17 18125717886882189837 21033648 29 18127711502261154803 21756936 100 17631731698855654760 21792965 68 17916008240016746328 469060 322 18192136303589586460 4742675 86 18340194237642127989 5171179 24 18118959187919982031 550186 7 17343526653867062854 563151 248 11964486892323156639 5951187 136 16553438201506801737 6376802 137 15737658667345676811 6523845 18 18411143550325556860 9981440 41 18047995732710756732 > 703.33 10.77 5.28 3.56 8.46 2.89 0.76 -7.15 -8.82 -1.27 0.67 -3.18 -4.06 2.3 > 1530.892 > 384.2 > 2 5 10 $$$$