60183759 -OEChem-05142411003D 78 82 0 1 0 0 0 0 0999 V2000 -4.6895 -1.8268 0.3390 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 0.7615 1.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6093 -0.8880 -1.7287 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5895 1.5613 -4.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2993 1.0140 -1.5244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4028 2.7174 1.5182 N 0 0 2 0 0 0 0 0 0 0 0 0 0.5242 -1.7755 -1.7315 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2508 2.2837 0.3793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0325 2.1434 1.2380 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0833 1.6973 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2441 2.8697 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3685 1.8592 -2.0428 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7141 3.7449 0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4579 -1.1955 -0.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -0.3705 -1.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -1.6187 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0144 0.1258 2.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9496 -1.2117 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0562 -2.5088 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4094 -0.3862 2.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3347 -2.5752 -1.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7369 1.4501 -3.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 1.7874 -1.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 2.9214 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3374 3.6525 2.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 -1.6152 -3.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -1.6637 1.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6585 -3.2745 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2259 -0.0379 3.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -3.3535 -1.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9949 1.7208 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -4.0580 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0684 -1.3000 2.7456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 -0.4866 3.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1095 -4.0936 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1839 0.4786 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 1.8506 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5088 -0.6338 -0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4553 0.7382 -2.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6447 -0.5040 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0378 1.7176 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 2.5486 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2599 0.9800 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 2.4734 -1.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4479 2.4253 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 3.9293 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0008 2.8905 -2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 4.1854 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 3.8283 -0.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0707 4.3575 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6820 -0.7298 2.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2119 0.7932 3.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 2.1320 -3.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1310 0.4358 -3.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1233 0.8413 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3001 1.9371 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2933 2.5750 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5932 3.8353 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4888 3.0665 1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3323 4.6979 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 3.5099 3.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4528 3.4816 3.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3596 -0.9592 -3.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4114 -1.1805 -3.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -2.5977 -3.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 -3.2614 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7070 -2.3074 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8372 0.5924 4.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7061 -3.3895 -2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2922 -4.6443 1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -1.6541 2.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 -4.7071 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1575 -0.2033 4.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 1.3196 -5.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0851 0.3620 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9846 2.8116 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5598 0.8387 -3.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8960 -1.3707 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 15 2 0 0 0 0 4 22 1 0 0 0 0 4 74 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 30 2 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 31 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 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 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 33 1 0 0 0 0 27 67 1 0 0 0 0 28 32 1 0 0 0 0 28 66 1 0 0 0 0 29 34 1 0 0 0 0 29 68 1 0 0 0 0 30 35 1 0 0 0 0 30 69 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 35 2 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 73 1 0 0 0 0 35 72 1 0 0 0 0 36 38 1 0 0 0 0 36 75 1 0 0 0 0 37 39 2 0 0 0 0 37 76 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 60183759 > 1 > 1 63 6 83 43 9 54 71 19 85 49 84 86 39 37 70 81 24 16 38 77 69 7 53 21 76 28 33 57 59 27 45 75 40 56 82 4 55 35 2 61 44 31 73 65 36 62 67 25 68 20 22 3 60 34 80 48 46 74 13 15 58 66 23 47 5 72 52 30 8 12 42 14 10 17 32 51 79 26 50 18 29 11 64 41 78 > 49 1 -0.19 10 0.3 11 0.27 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 18 0.05 2 -0.56 20 -0.14 21 -0.15 22 0.28 24 0.41 25 0.27 26 0.26 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.68 40 -0.15 5 -0.66 6 -0.81 66 0.15 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 33 34 rings 6 19 21 28 30 32 35 rings 6 31 36 37 38 39 40 rings > 40 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039654CF00000001 > 120.6526 > 50.836 > 11285246 1 16769617640719063388 11421498 54 17317615627140307699 11513181 2 17414687931307362375 11578080 2 16628840818916276218 11582403 64 17389706013500940194 12156800 1 18269825579606650016 13383661 66 16341770328589275127 13726171 33 18263945331318674545 14251757 17 17986412180532729812 14918310 93 11717740745835887755 15975801 100 17968648449611124677 16114785 44 15540310129583534129 17809404 112 17701228388499879485 17980427 23 17824821144413326264 20764821 26 18341046432558780555 23419403 2 16342590629041467288 24941158 1 15625385795096317298 3052486 1 18341322314775707762 35225 105 17550350344924393015 469060 322 17100823558229355490 57527358 35 16877933954608624235 5895379 119 18341606040389433062 > 783.36 8.29 5.02 4.08 5.77 1.27 -0.75 -2.61 -1.49 2.86 0.67 -4.96 -1.06 -2.96 > 1693.674 > 432.8 > 2 5 10 $$$$