60192618 -OEChem-05032421013D 82 86 0 1 0 0 0 0 0999 V2000 -0.4011 1.1163 0.9267 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9184 1.5502 -0.4629 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 5.3263 -0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3661 -0.0762 1.7397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9122 1.7597 -1.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2334 1.4717 0.5609 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.5421 -1.2853 -1.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 1.8909 -1.1494 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8283 1.1384 0.1892 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5716 1.2657 -1.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9052 1.8118 1.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1777 3.1706 -1.8633 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8537 1.8990 -2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7126 -0.4140 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 1.0168 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7517 -1.1860 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4781 0.0499 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9435 -0.6249 1.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5638 -2.5519 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8845 -0.0293 2.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4317 -2.5810 -1.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 3.9406 -0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 3.3042 -2.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6104 0.1201 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2234 2.4427 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6033 -0.9195 -3.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2272 -0.6833 2.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -3.7679 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1522 0.5232 3.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2326 -3.7662 -2.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6697 -0.4714 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4686 -0.1384 3.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2921 -4.9614 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 0.4677 4.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 -4.9583 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9977 -0.5416 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -0.9523 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9666 -1.0925 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2794 -1.5032 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6076 -1.5733 -1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7447 -0.1878 2.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3422 2.9342 -0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 0.1029 -0.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4639 1.4933 -3.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4978 0.1825 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 1.5649 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7364 2.8966 0.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 3.5930 -2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6344 2.3391 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6465 2.5196 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2260 0.8890 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2298 0.2182 2.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2078 -0.9056 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 3.8408 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6704 3.6164 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 3.0118 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 2.6932 -3.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 4.3449 -3.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7635 -0.5765 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9141 0.1026 2.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9484 3.4546 0.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 2.2540 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3138 2.4453 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -1.6426 -3.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0489 0.0682 -3.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5904 -0.9449 -3.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 -1.1449 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5896 -3.7870 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3580 1.0003 4.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1293 -3.7729 -3.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4653 -0.1830 3.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2357 -5.9004 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6214 0.8967 5.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0090 -5.8963 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2756 5.7816 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2773 -0.9301 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0163 -1.1806 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 -1.8833 -2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3610 -2.0038 -2.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0647 -1.2340 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3784 0.4099 1.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8573 0.2300 3.0933 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 36 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 1 0 0 0 0 31 37 2 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 2 0 0 0 0 37 39 1 0 0 0 0 37 76 1 0 0 0 0 38 40 1 0 0 0 0 38 77 1 0 0 0 0 39 40 2 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 > 60192618 > 1 > 2 26 59 25 49 37 38 41 1 15 13 60 36 53 69 35 5 46 42 7 32 47 52 14 21 57 30 24 28 23 66 17 54 61 48 62 43 18 4 50 31 8 64 12 10 11 6 29 22 65 58 33 20 67 68 55 34 63 40 39 51 44 3 27 45 9 19 56 16 > 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 0.08 37 -0.15 38 -0.15 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 > 0396776A00000002 > 139.3415 > 55.912 > 10305334 12 17130166220602603411 10928967 22 18335143103068921690 11387372 6 17629789815303112302 11421498 54 15968536992621306983 11607047 403 18120381952594159281 12608794 3 18270418130274201917 13135754 10 17677351419433767041 13690498 29 18261404355698811644 14114206 34 16588569994030463045 14659021 117 18116696590742462058 14844126 61 18260536818937840397 14856354 85 17240776042247380305 14950920 106 17845940761417579906 15183329 4 14923944536371220170 15361156 5 17894628197321735140 16114785 44 18269267972350120325 18603816 31 17970888009174321266 20764821 26 17824837860605734214 22907989 373 14274282787477563235 3383291 50 18335975394557459693 5080951 261 17823395159853093564 508706 21 18411689994302999894 6636798 310 17558822034493036062 > 805.34 13.56 5.37 3.83 36.13 1.91 -2.38 4.59 -4.58 -7.18 4.1 -4.48 -0.9 1.46 > 1736.684 > 443.4 > 2 5 10 $$$$