60185726 -OEChem-04242414273D 87 92 0 1 0 0 0 0 0999 V2000 0.7205 1.1865 -0.9497 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -1.5159 2.4001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6826 -4.5985 1.4698 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5479 -0.1935 0.9051 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9511 -1.4950 -1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7544 -1.8356 0.9244 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 1.7010 1.0131 N 0 0 2 0 0 0 0 0 0 0 0 0 3.3778 -1.8196 -0.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 -0.4822 -0.3873 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3231 0.8958 -0.0133 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1110 -1.6209 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3873 1.9953 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 -2.3779 1.9784 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6183 -0.4632 -1.7648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0761 -1.4674 1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -1.0090 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 0.2410 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 2.3715 -0.7204 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 1.3711 0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2825 0.1832 -1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3076 2.3664 0.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1869 -1.1194 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4942 -3.6715 2.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6520 2.4062 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2850 -1.3428 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9382 2.0620 2.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4153 1.7376 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -3.2356 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0136 1.4552 2.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 1.1139 -1.9334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 3.4269 1.4537 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8382 -1.5407 -2.8783 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 0.4127 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8242 2.5132 2.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7272 0.7080 -3.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8855 3.4979 2.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6107 -0.6000 -3.5645 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7019 2.4760 -1.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5296 -0.1899 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4218 1.8934 -2.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8364 0.5655 -2.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5451 -1.1076 1.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3508 -2.4837 0.7434 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0671 -2.4103 -0.7489 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7089 -0.7356 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 0.8050 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3621 -2.5713 -0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8501 -1.4132 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7937 2.1155 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 2.9740 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -2.6182 1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -0.1942 -2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 0.2371 -1.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0163 -1.4533 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8368 3.2541 -0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1716 2.4704 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -3.5356 3.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2004 -4.1203 3.2519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 3.4653 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 2.4059 1.5815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6238 -1.0837 3.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9960 -1.7222 3.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7117 -0.4281 2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8794 3.1500 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6285 1.6686 3.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 1.6616 2.5923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9802 -3.7545 -1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8268 -3.6493 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2650 -3.3592 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7538 0.6952 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1718 2.1378 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 4.2123 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7518 -2.5562 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 2.5685 3.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3341 1.4227 -3.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7366 4.3245 3.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1281 -0.8949 -4.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0406 -5.4132 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 3.5083 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6520 2.4690 -3.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 0.1163 -3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5546 -0.7162 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4450 -1.1848 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2528 -3.0781 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5161 -3.0023 1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0186 -2.1586 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2320 -3.3973 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 18 1 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 78 1 0 0 0 0 4 33 1 0 0 0 0 4 42 1 0 0 0 0 5 39 1 0 0 0 0 5 44 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 24 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 49 1 0 0 0 0 12 50 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 13 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 14 54 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 22 1 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 32 2 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 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 33 2 0 0 0 0 27 38 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 34 1 0 0 0 0 29 70 1 0 0 0 0 30 35 1 0 0 0 0 30 71 1 0 0 0 0 31 36 1 0 0 0 0 31 72 1 0 0 0 0 32 37 1 0 0 0 0 32 73 1 0 0 0 0 33 39 1 0 0 0 0 34 36 2 0 0 0 0 34 74 1 0 0 0 0 35 37 2 0 0 0 0 35 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 40 2 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 40 41 1 0 0 0 0 40 80 1 0 0 0 0 41 81 1 0 0 0 0 42 43 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 43 85 1 0 0 0 0 44 86 1 0 0 0 0 44 87 1 0 0 0 0 M END > 60185726 > 1 > 1 47 43 73 15 75 26 10 84 86 91 63 68 80 46 51 53 33 79 21 44 13 65 76 31 16 52 85 7 20 95 49 93 42 89 78 90 54 6 38 17 67 40 18 66 39 55 87 25 59 12 37 9 98 2 72 19 23 22 74 58 32 5 83 24 50 64 45 11 97 28 36 27 61 82 62 3 56 70 48 57 81 35 34 92 60 29 94 41 88 96 77 4 30 14 69 71 8 > 51 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 0.71 16 -0.24 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 24 0.41 26 0.27 27 -0.14 28 0.26 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 -0.15 42 0.28 44 0.28 5 -0.36 6 -0.66 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.4 79 0.15 8 0.05 80 0.15 81 0.15 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 8 16 17 20 22 rings 6 19 21 29 31 34 36 rings 6 20 22 30 32 35 37 rings 6 27 33 38 39 40 41 rings 7 4 5 33 39 42 43 44 rings > 44 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03965C7E00000001 > 149.2222 > 66.077 > 10169797 241 18341898545089852906 10974685 15 17967799545141040997 11007060 377 18042706042188293140 11093857 51 18113344102596161846 11285246 1 18271818894860397385 12156800 1 14171753483175337416 12166972 35 16128664033113780212 13782708 43 16486976137795051798 14068700 675 15482397452468871692 14347329 18 17676779746269489546 15001296 14 18129362939183003533 15082195 135 17603581933093801597 15324884 4 17692551304905856690 17909252 39 18059585718722273846 20775438 99 17774140431515140654 22393880 68 18335976498427526773 23559900 14 17846776282749086517 513532 50 17774710992730871392 86090 222 18337388352655885209 > 861.21 14.26 4.35 3.57 12.37 0.66 -0.27 0.15 -11.22 -1.18 3 -3.15 0.34 3.33 > 1871.227 > 468.3 > 2 5 10 $$$$