71298092 -OEChem-05132421283D 78 80 0 1 0 0 0 0 0999 V2000 -3.3382 0.2892 -0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0718 -1.9550 -0.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3241 -0.0808 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0914 -0.4917 0.3924 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6318 -0.4498 1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5427 -2.5747 -0.6869 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7011 2.7627 -1.2411 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5713 2.5271 -0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2424 -1.3121 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7541 -0.2227 -0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9504 0.5592 -2.3123 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1592 -4.6982 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7889 1.5742 1.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9034 -1.9454 2.8327 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 2.9449 -1.0521 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1136 -0.9203 0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0979 1.3711 0.6022 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 0.8710 -0.0547 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3972 -0.5240 -0.2325 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0412 0.1882 -0.2314 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3145 -1.8898 -0.9177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0753 -0.7483 0.2433 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1380 -2.7000 -0.3671 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4236 0.6724 -0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3729 1.5459 -0.9158 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6385 0.1133 0.6263 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.6386 1.8671 -0.1217 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1033 0.0503 -0.8344 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2616 0.5960 0.4566 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.2047 -0.1881 1.2422 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4611 0.7460 -0.9864 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3416 -0.6505 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4691 0.1767 0.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9499 -4.0210 -1.1062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 0.2236 1.4409 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.7424 -1.5099 1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8942 2.6485 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 3.6949 1.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9504 0.2578 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1101 1.2021 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 -0.6736 0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8180 0.5068 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2144 -1.7487 -2.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -0.9862 1.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2798 -2.9255 0.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 1.2452 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 1.0610 -1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4748 1.1635 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3969 2.5661 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3725 0.5091 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1182 0.8574 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8366 0.4180 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3442 1.8257 -0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0713 -0.5731 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4653 -1.7166 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6647 -0.8710 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3035 1.2459 1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -3.8478 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8349 -4.6582 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5735 -0.2972 2.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6293 -2.7234 0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7511 -2.2872 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7497 -1.3874 2.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7190 1.8682 -0.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4588 3.2057 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3682 2.7107 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7005 -1.7992 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2974 -0.9259 -0.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2847 0.9193 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2624 -5.5335 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8434 1.5579 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 3.7801 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 4.6599 0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 3.4245 2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2662 -2.7861 3.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9568 2.0987 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0342 0.7137 0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2014 1.4851 -1.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 32 1 0 0 0 0 4 24 1 0 0 0 0 4 30 1 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 21 1 0 0 0 0 6 61 1 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 8 27 1 0 0 0 0 8 66 1 0 0 0 0 9 28 1 0 0 0 0 9 67 1 0 0 0 0 10 29 1 0 0 0 0 10 68 1 0 0 0 0 11 31 1 0 0 0 0 11 69 1 0 0 0 0 12 34 1 0 0 0 0 12 70 1 0 0 0 0 13 35 1 0 0 0 0 13 71 1 0 0 0 0 14 36 1 0 0 0 0 14 75 1 0 0 0 0 15 37 2 0 0 0 0 16 39 2 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 57 1 0 0 0 0 18 33 1 0 0 0 0 18 39 1 0 0 0 0 18 64 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 34 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 32 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 36 1 0 0 0 0 30 52 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 38 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 38 74 1 0 0 0 0 39 40 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 71298092 > 1.2 > 2 40 16 38 12 30 21 25 43 33 42 22 34 13 14 37 35 39 9 27 45 15 31 26 41 36 24 32 11 19 28 5 4 29 20 23 6 17 44 18 8 10 7 1 3 > 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.3 21 0.28 22 0.56 23 0.28 24 0.56 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.3 34 0.28 35 0.56 36 0.28 37 0.57 38 0.06 39 0.57 4 -0.56 40 0.06 5 -0.56 57 0.37 6 -0.68 61 0.4 64 0.37 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 75 0.4 8 -0.68 9 -0.68 > 14.6 > 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 19 20 21 22 23 rings 6 4 24 25 27 29 30 rings 6 5 26 28 31 33 35 rings > 40 > 14 > 1 > 0 > 0 > 0 > 1 > 4 > 043FEC2C00000002 > 102.5178 > 152.479 > 10 15 18335137592356426859 10369192 42 18409725141032301269 11007060 377 18201148966787013283 11136131 41 18191303780215298691 12104220 1 17560807628228242849 14856354 85 17531247284022289107 14955137 171 18340498828533758633 15131766 46 15721955923751162292 15183329 4 15554445172102672413 15297060 5 18272367585960394802 15361156 5 17703220836708081364 15444296 121 18114185297584449451 15890870 6 18411413986845699133 19315958 150 18343024385532090374 19841028 212 17386279888746720658 20505436 4 18187074054052592026 249057 3 18343582975813916500 3383291 50 18343306989219867331 5265222 85 18338242690228078749 > 719.31 26.74 3.68 1.54 36.64 1.95 -0.49 -9.08 -3.68 -4.57 0.78 -0.58 0.14 1.87 > 1477.275 > 403.8 > 2 5 10 $$$$