46903698 -OEChem-04192411383D 78 82 0 1 0 0 0 0 0999 V2000 -0.1276 1.1416 -0.9871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 1.5245 0.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 5.3083 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 1.7507 1.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5196 1.4846 -0.9300 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0153 -1.3037 1.9159 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 1.9131 1.0110 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1548 1.1695 -0.3465 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0716 1.2706 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1580 1.8554 -1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 3.1564 1.9512 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3430 1.9314 1.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -0.4269 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4793 1.0003 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4008 -1.1912 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 0.0823 -1.9321 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7040 -0.6231 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1668 -2.5571 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7121 -0.0094 -2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9242 -2.5946 1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0135 3.9293 0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8448 3.2710 2.9527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8358 0.1421 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4763 2.4574 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 -0.9494 3.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1371 -3.7670 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0275 -0.6934 -2.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0856 0.5485 -3.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -3.7822 2.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 -0.4892 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8662 -4.9628 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3745 -0.1430 -3.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6282 -4.9679 1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4056 0.4808 -4.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2822 -0.3083 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6902 -1.2553 0.4793 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3273 -0.8934 -0.3565 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7351 -1.8404 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0536 -1.6596 0.7766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7373 2.9544 0.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4361 0.1346 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1170 1.4939 2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 0.1889 1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 2.9403 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9601 1.6422 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8134 3.5844 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 2.5860 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1996 2.3322 2.7899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 0.9262 1.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3706 0.2655 -2.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0491 -0.8738 -1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 3.8551 0.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3940 3.5859 -0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8164 2.9669 2.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9503 4.3094 3.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 2.6594 3.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 -0.5407 -1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0733 0.1542 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4957 2.4647 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2194 3.4687 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4887 2.2803 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9287 -0.9661 3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 0.0322 3.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5530 -1.6837 3.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 -3.7795 -1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8008 -1.1689 -1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4644 -3.7954 3.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 1.0392 -4.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8414 -5.8970 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4015 -0.1970 -3.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4192 -5.9076 1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6758 0.9142 -5.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9214 5.7655 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5117 0.2741 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6676 -1.4032 0.8162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3536 -0.7551 -0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5221 -2.4367 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8671 -2.1157 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 14 2 0 0 0 0 3 21 1 0 0 0 0 3 73 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 6 25 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 9 43 1 0 0 0 0 10 44 1 0 0 0 0 10 45 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 26 2 0 0 0 0 19 28 2 0 0 0 0 20 29 2 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 30 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 26 31 1 0 0 0 0 26 65 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 34 1 0 0 0 0 28 68 1 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 35 2 0 0 0 0 30 36 1 0 0 0 0 31 33 2 0 0 0 0 31 69 1 0 0 0 0 32 34 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 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 39 1 0 0 0 0 38 77 1 0 0 0 0 39 78 1 0 0 0 0 M END > 46903698 > 1 > 1 5 11 26 7 16 10 17 4 6 20 28 12 19 32 29 8 24 15 30 2 25 22 13 31 18 23 27 3 14 21 9 > 49 1 -0.56 10 0.27 11 0.3 13 -0.24 14 0.71 15 -0.05 16 0.42 17 0.05 19 -0.14 2 -0.57 20 -0.15 21 0.28 23 0.41 24 0.27 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.66 5 -0.81 6 0.05 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 70 0.15 71 0.15 72 0.15 73 0.4 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 8 0.28 9 0.3 > 7.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 6 cation 5 6 13 15 18 20 rings 6 17 19 27 28 32 34 rings 6 18 20 26 29 31 33 rings 6 30 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 02CBB19200000001 > 123.8942 > 50.837 > 11443803 9 17487901099676858473 11578080 2 17256537843160278909 11607047 141 14712607591011230027 12156800 1 16265123175723040885 12160290 23 17630353902726696632 12633046 712 18265615570562905596 14114207 22 17542509331700213789 14659021 117 18272078392858388056 14910302 57 18042956773720624422 15361156 5 17846499249290669880 15513586 35 17701828902210949832 17809404 112 18121759880485313176 18603816 31 18188213088274965258 20775530 9 18046916158353570810 3383291 50 18271537424458546947 376196 1 16766504819758039544 4394409 98 18044068225684797290 469060 322 17060620031423382678 484985 159 18408891745341340470 5080951 261 17967811652885522026 59444896 2 17768512903777104157 > 770.05 11.67 5.64 3.69 30.95 2.18 1.68 4.46 4.01 -5.26 -4.32 -5.22 -1.26 -1.27 > 1663.007 > 423.1 > 2 5 10 $$$$