67987701 -OEChem-05052409353D 54 58 0 0 0 0 0 0 0999 V2000 7.1722 1.8099 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0099 1.1708 1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2021 -0.4936 0.2523 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -0.2780 0.2057 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2751 1.0409 -0.9915 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6261 -0.4807 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0711 -1.7607 1.1727 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6278 -0.6212 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5083 -0.6998 -0.8378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3242 -1.9062 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 0.7335 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 0.7032 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3476 1.8129 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4715 -0.4362 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3256 0.6439 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8892 0.6132 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 1.7831 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -0.4659 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 0.0205 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0385 1.4152 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 -0.7645 0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3075 -1.3250 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 -1.2367 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0205 -0.7283 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 -2.0201 1.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5990 0.4522 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6368 -1.4509 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7940 0.9099 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8318 -0.9933 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4104 0.1871 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6704 2.3649 1.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0163 -0.0786 1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0418 -0.7106 -1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4633 -0.1904 -0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1564 -2.2097 0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7354 -2.7260 -0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6643 -1.3483 0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8215 2.7079 0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 -1.3092 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3845 2.6561 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6093 -1.3581 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3014 2.2459 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 -1.5511 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7888 -1.1819 1.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 -2.2984 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 0.2900 -0.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 -2.8491 2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 -2.3711 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3014 1.8168 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3115 -1.5556 -2.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3409 0.5425 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0644 2.8070 2.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6553 2.1535 2.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7167 3.1026 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 19 2 0 0 0 0 5 20 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 2 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 20 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 67987701 > 1 > 1 52 30 23 43 25 64 53 40 47 48 17 26 50 28 36 14 31 69 59 73 80 68 4 34 3 79 70 65 51 44 32 41 7 63 66 21 9 46 45 57 58 13 24 67 72 20 5 77 6 78 60 42 16 75 33 35 10 71 37 22 2 55 74 39 29 18 12 15 62 8 49 27 54 19 61 56 38 76 11 > 49 1 -0.57 10 -0.2 11 0.54 12 0.09 13 -0.15 14 -0.15 15 0.05 16 -0.2 17 -0.15 18 -0.15 19 0.1 2 -0.36 20 0.08 21 0.58 22 -0.18 23 0.51 24 -0.14 25 0.02 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.58 30 -0.15 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 37 0.37 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.82 7 -0.62 8 0.05 9 -0.2 > 8.6 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 6 donor 3 4 5 19 cation 3 6 7 21 cation 5 4 5 16 19 20 rings 6 12 13 14 15 17 18 rings 6 24 26 27 28 29 30 rings 6 4 7 19 21 22 25 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 040D68F500000001 > 97.0851 > 50.899 > 10 15 12679460898932589358 106641 1 11095883787020829615 10670039 82 18272086090036186681 10674148 151 18040713684796766104 10883706 142 18412268342188729387 11103572 155 13190334673393557280 11181472 205 15358244997295855230 11315181 36 18343021121499044917 12741549 16 18201995526669781168 13885169 127 18130790044576816185 13914758 101 18059861661970868528 14117953 113 18041000644262246846 14251764 18 18412828001311030252 14294032 229 16516233021013048549 14856354 85 14273459210830122811 15131766 46 16913670427675077096 15183329 4 18334571356800172075 15461852 350 17489873751705248149 16087824 20 17676763185493171517 18335252 98 10592047964028542028 19841028 212 17274549711729218550 20105231 36 16153712020232720640 21792961 116 16660636328500878900 21795232 338 11747232268171984481 23559900 14 17969785366573349844 23569917 315 18115033025603596787 249057 25 17632028527676272065 28498 318 18334011692739558942 335352 9 18040152937491667222 439807 62 17822008684908384090 5028188 123 11458430150262891723 59682541 35 11455889182806565934 6081469 158 17749104479432439078 6201320 215 17774165591887735121 6204607 403 10953745465529824438 6394761 36 18260548931104174702 9663363 56 18342175571646015110 99344 41 18059857250818591862 > 601.32 31.11 1.98 1.26 20.05 0.3 0.11 -3.34 -4.77 -0.09 0.58 -2.22 -0.07 -1.41 > 1320.719 > 325.3 > 2 5 10 $$$$