128444 -OEChem-05042415233D 76 79 0 1 0 0 0 0 0999 V2000 0.4383 1.2024 -0.4371 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8710 0.2844 2.0324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5760 1.5861 1.7558 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6544 -0.1496 -2.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3486 0.9819 0.6508 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2570 -0.9837 0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8886 -0.3252 -4.5867 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 2.3137 1.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9141 0.9868 1.4453 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4456 1.4925 2.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 0.4892 -0.2506 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3144 -2.6688 2.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0070 2.4135 1.5399 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6126 3.8668 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4389 4.2645 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7427 3.5063 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 1.4705 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2207 1.2770 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6483 1.4199 0.9277 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8888 0.0786 0.8854 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9830 -1.2268 1.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0695 0.2312 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -1.9711 1.7542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2337 0.7977 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2205 0.0822 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2174 -2.9564 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -1.8163 2.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2753 1.0716 -0.5263 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0359 -3.3778 1.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5864 1.1563 -2.0240 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7461 -3.5320 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0649 -0.6983 -1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5924 0.7259 -2.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -4.3499 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3088 0.2312 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 -4.5056 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5582 1.9765 -2.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -4.9067 -0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2814 -0.8354 -2.2886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8090 0.5888 -3.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6536 -0.1918 -3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 2.1403 2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 4.0127 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9180 4.4783 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5894 5.3448 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 3.9258 -0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4502 4.0876 0.8821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2017 3.2382 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 2.3337 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 -0.1506 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 1.3116 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -1.0115 2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 -1.8742 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -0.7053 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1229 0.3330 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4350 1.5469 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2282 2.3518 2.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6455 -0.2311 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3300 -1.1759 3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2835 2.0769 -0.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1590 -2.7632 2.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5762 1.6104 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7166 -3.2290 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7666 -1.2135 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4888 1.3390 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7622 -4.6618 0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4054 -4.9520 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8544 2.0665 -3.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4590 2.9828 -2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5758 1.4923 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8056 -5.6637 -1.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3830 -1.4455 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1092 1.0961 -4.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8850 -0.0483 -3.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0259 0.4344 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2933 0.1865 -5.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 18 2 0 0 0 0 3 24 2 0 0 0 0 4 30 1 0 0 0 0 4 74 1 0 0 0 0 5 35 1 0 0 0 0 5 75 1 0 0 0 0 6 35 2 0 0 0 0 7 41 1 0 0 0 0 7 76 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 17 1 0 0 0 0 9 20 1 0 0 0 0 9 51 1 0 0 0 0 10 19 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 24 1 0 0 0 0 11 28 1 0 0 0 0 11 58 1 0 0 0 0 12 27 1 0 0 0 0 12 29 1 0 0 0 0 12 61 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 26 1 0 0 0 0 23 27 2 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 29 1 0 0 0 0 26 31 2 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 28 60 1 0 0 0 0 29 34 2 0 0 0 0 30 37 1 0 0 0 0 30 62 1 0 0 0 0 31 36 1 0 0 0 0 31 63 1 0 0 0 0 32 39 1 0 0 0 0 32 64 1 0 0 0 0 33 40 2 0 0 0 0 33 65 1 0 0 0 0 34 38 1 0 0 0 0 34 66 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 M END > 128444 > 1.4 > 1 22 46 29 47 20 2 32 16 6 44 11 41 9 18 30 8 12 38 27 19 31 17 39 34 13 14 33 35 24 21 40 15 10 25 28 4 45 37 5 26 42 7 3 23 36 43 > 54 1 -0.57 10 -0.99 11 -0.73 12 0.03 13 0.36 16 0.3 17 0.57 18 0.57 19 0.33 2 -0.57 20 0.36 21 0.18 22 0.14 23 -0.18 24 0.57 25 -0.14 27 -0.3 28 0.36 29 -0.15 3 -0.57 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.66 36 -0.15 38 -0.15 39 -0.15 4 -0.68 40 -0.15 41 0.08 5 -0.65 51 0.37 56 0.36 57 0.36 58 0.37 59 0.15 6 -0.57 61 0.27 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.53 71 0.15 72 0.15 73 0.15 74 0.4 75 0.5 76 0.45 8 -0.66 9 -0.73 > 15 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 5 6 35 anion 5 12 23 26 27 29 rings 5 8 13 14 15 16 rings 6 25 32 33 39 40 41 rings 6 26 29 31 34 36 38 rings > 41 > 5 > 0 > 0 > 0 > 0 > 1 > 8 > 0001F5BC00000001 > 83.9284 > 96.579 > 11285246 1 18130518525656187649 11578080 2 17825396438377439764 1361 2 17418098723644910780 13636023 20 17845356804832433001 13636023 51 13038603134550135203 13642711 20 18342455954620066119 15484559 13 18340486673349848539 19315092 285 15338849620814350196 20764821 26 18340221764346166338 20775438 99 17774999119984514790 3298306 158 18333448746564186107 3388396 114 18124619504186766830 44802255 64 16954831650192633278 513532 50 18131067100116588674 66674814 147 17418096507473123004 6669772 16 18271517676050934082 77296 10 16199882678194518241 > 777.77 12.12 5.55 3.56 20.47 4.95 -3.7 -7.41 -4.84 -2.94 1.62 -2.28 -0.25 1.54 > 1662.967 > 429.8 > 2 5 10 $$$$