60187626 -OEChem-05132418003D 82 86 0 1 0 0 0 0 0999 V2000 -0.2836 0.8111 1.2236 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -1.3070 -1.7868 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7593 2.3092 -1.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8388 -1.2610 0.1519 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4756 0.7386 -1.5992 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0376 2.9933 1.3698 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3818 -1.8171 -1.8426 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5557 2.1242 0.2902 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2508 2.1387 1.1272 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3427 1.5629 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 3.0056 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 1.4495 -2.0979 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1921 3.5191 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3646 -1.3540 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 -0.6646 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0119 -1.7409 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0043 0.1328 2.4443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -1.4305 1.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2050 -2.4900 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -0.5466 2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -2.5082 -1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8394 1.2347 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9676 0.9936 -3.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 3.3454 0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8791 3.9132 2.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 -1.6521 -3.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0708 -2.0388 1.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0222 -3.1647 1.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 -0.2996 3.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7345 -3.1511 -1.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7113 2.1962 -0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8824 -1.7735 2.6934 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 -3.8125 0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4430 -0.9035 3.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5316 -3.8025 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 0.9855 0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8075 2.3418 -1.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -0.0796 -0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2506 1.2767 -2.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5978 0.0661 -1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7163 -1.3401 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2606 1.4675 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 2.5132 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 0.9500 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1834 2.3659 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 2.5895 -0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5118 4.0319 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4122 2.5183 -2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2289 3.9564 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 3.4761 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6393 4.2048 -0.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7638 -0.6363 2.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1257 0.8186 3.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5283 1.2259 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3743 0.3022 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3562 -0.0260 -3.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7302 1.6466 -3.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 1.0513 -4.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0620 4.2468 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0652 3.5913 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0318 3.6368 3.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7619 3.8746 3.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7429 4.9505 2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -1.2676 -3.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1518 -0.9442 -3.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5705 -2.6291 -3.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4335 -2.7292 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 -3.1852 2.1863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 0.3725 4.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0105 -3.1539 -2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -2.2482 2.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8138 -4.3279 1.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0720 -0.6965 4.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4365 -4.3104 -0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 2.1459 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9717 0.9276 1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5391 3.2785 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3244 1.3895 -3.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9408 -0.7607 -2.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 -1.2068 1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3995 -0.6457 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 -2.3510 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 38 1 0 0 0 0 4 41 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 42 1 0 0 0 0 9 11 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 46 1 0 0 0 0 11 47 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 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 52 1 0 0 0 0 17 53 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 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 31 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 32 1 0 0 0 0 27 67 1 0 0 0 0 28 33 1 0 0 0 0 28 68 1 0 0 0 0 29 34 1 0 0 0 0 29 69 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 36 2 0 0 0 0 31 37 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 1 0 0 0 0 36 76 1 0 0 0 0 37 39 2 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 78 1 0 0 0 0 40 79 1 0 0 0 0 41 80 1 0 0 0 0 41 81 1 0 0 0 0 41 82 1 0 0 0 0 M END > 60187626 > 1 > 1 105 36 84 59 57 90 35 106 5 93 103 8 82 7 86 89 74 92 61 13 62 45 87 30 44 33 73 64 96 41 43 101 70 53 23 54 98 83 2 72 52 50 75 25 39 10 49 19 48 24 18 55 91 58 22 80 26 17 81 11 99 60 47 37 68 95 56 102 69 77 79 40 97 71 67 38 14 42 21 85 28 6 65 3 29 12 66 16 4 32 34 88 63 46 94 15 104 27 31 51 78 9 76 20 100 > 50 1 -0.56 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 -0.57 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 -0.68 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 0.08 39 -0.15 4 -0.36 40 -0.15 41 0.28 5 -0.66 6 -0.81 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 0.15 75 0.4 76 0.15 77 0.15 78 0.15 79 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 14 16 19 21 rings 6 18 20 27 29 32 34 rings 6 19 21 28 30 33 35 rings 6 31 36 37 38 39 40 rings > 41 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039663EA00000001 > 134.8471 > 55.912 > 11285246 1 16769329542955614190 11421498 54 17534069845576031427 11513181 2 17413559802338886391 11578080 2 16700896196835455986 11763715 3 17546126029351081046 12156800 1 18269822259649703696 12788726 201 18412269457935759873 13165053 103 15263169050649111740 13726171 33 18336846216294133473 14028597 1 17969499489075423376 15975801 100 17968928803495986469 16114785 44 15467121129606858057 17809404 112 17699818788781036389 17980427 23 17753606841518521176 18603816 31 14539227393080422358 20764821 26 18411978058033439379 23419403 2 16343146964787444192 3052486 1 18340760434311380090 3493558 16 16733558228751206483 35225 105 17694465511525490397 469060 322 16084508840412470385 5081480 168 15410896232114538809 57527358 35 16950276292024562931 > 805.34 9.08 5.08 3.75 2.54 0.17 -0.44 3.18 2.58 2.79 -0.81 -3.75 -0.1 -2.43 > 1735.142 > 444.9 > 2 5 10 $$$$