60157220 -OEChem-04242415383D 78 82 0 1 0 0 0 0 0999 V2000 -4.8045 2.3897 -0.9173 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2971 -2.6605 0.3917 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1261 -0.3008 -0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8451 -1.3544 1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3037 -1.8566 -2.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8927 0.0369 0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3062 -2.3714 -1.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5326 -1.3406 1.6750 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 -0.3444 -2.2058 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -2.5687 -0.0012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3479 -3.4038 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1611 -3.4796 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7452 -1.7753 1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -2.6108 -0.1802 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7256 -1.7241 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 -2.0758 1.6939 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8472 -1.5616 2.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1354 -1.5598 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9691 -1.7751 -1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4957 -4.2530 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -0.4665 2.8493 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2550 -0.9567 1.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 -1.5606 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6242 0.9868 2.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3362 0.7575 -1.5222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8098 1.6576 2.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 1.6663 2.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8175 1.1183 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0566 0.1196 -2.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 3.0078 1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6246 3.0167 2.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5610 3.6874 1.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6863 1.8671 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6169 0.9567 -1.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4595 1.4987 -1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7908 2.9317 -0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7516 0.7375 -0.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3374 2.1951 -2.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6686 3.6280 -1.8018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9568 1.7597 0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9712 2.7210 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4420 3.2598 -2.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -4.2182 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 -3.8862 -1.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0358 -4.2161 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4311 -3.3684 -0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5003 -2.8463 2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8251 -1.0536 2.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -2.2815 -2.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4671 -0.8030 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3088 -4.9572 -0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 -4.8380 -1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8863 -3.6107 -1.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0468 -0.7040 3.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6267 -0.6691 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2408 -1.3580 1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -0.5170 2.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9486 0.2647 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2591 1.7051 -0.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5576 0.7360 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 0.6632 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.1495 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5280 1.1749 2.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8486 0.7575 0.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 1.7747 1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 0.7048 -3.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7029 -0.7455 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7012 3.5326 1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5702 3.5493 2.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5368 4.7397 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1584 0.6691 -1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1860 3.2297 0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4056 -0.1141 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9387 1.9077 -3.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9711 4.4567 -1.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7848 1.7881 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8796 3.6016 0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3464 3.8016 -3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 1 41 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 3 25 1 0 0 0 0 4 15 2 0 0 0 0 5 18 2 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 23 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 23 1 0 0 0 0 9 29 1 0 0 0 0 9 58 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 18 1 0 0 0 0 11 14 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 20 1 0 0 0 0 12 45 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 46 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 19 23 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 30 1 0 0 0 0 26 62 1 0 0 0 0 27 31 2 0 0 0 0 27 63 1 0 0 0 0 28 33 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 34 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 2 0 0 0 0 30 68 1 0 0 0 0 31 32 1 0 0 0 0 31 69 1 0 0 0 0 32 70 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 35 71 1 0 0 0 0 36 39 2 0 0 0 0 36 72 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 42 2 0 0 0 0 38 74 1 0 0 0 0 39 42 1 0 0 0 0 39 75 1 0 0 0 0 40 41 2 0 0 0 0 40 76 1 0 0 0 0 41 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > 60157220 > 1.4 > 1 61 31 85 25 36 8 44 15 77 78 84 71 34 75 42 23 46 70 41 14 29 83 7 81 58 68 87 38 60 39 49 65 21 64 48 2 54 12 57 74 56 53 63 52 51 5 27 43 45 66 59 72 16 55 40 82 4 73 47 33 20 50 19 76 79 11 26 62 30 86 22 67 10 18 69 37 17 32 28 6 80 35 9 24 13 3 > 55 1 -0.08 10 0.2 12 0.28 13 -0.03 14 0.06 15 0.57 16 0.42 17 -0.29 18 0.66 19 0.06 2 -0.56 21 0.44 22 0.28 23 0.57 24 -0.14 25 0.28 26 -0.15 27 -0.15 28 0.42 29 0.48 3 -0.43 30 -0.15 31 -0.15 32 -0.15 33 -0.14 34 -0.14 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.11 42 -0.15 48 0.15 5 -0.57 58 0.37 6 -0.56 62 0.15 63 0.15 68 0.15 69 0.15 7 -0.57 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 0.15 8 -0.47 9 -0.73 > 14.2 > 11 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 1 34 37 40 41 rings 6 2 10 12 13 16 17 rings 6 24 26 27 30 31 32 rings 6 33 35 36 38 39 42 rings 6 8 10 11 13 14 15 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0395ED2400000001 > 109.2997 > 55.85 > 10673678 19 18335136518382292611 11285246 1 18199479933368432565 11479125 193 17894910784246978837 11513181 2 17552652352874522120 11578080 2 17676217887137651811 12156800 1 17274822415533013296 13383661 66 16271645714610915005 13636023 20 16987986310493429461 13761468 95 17177755554065521540 15064981 113 18056501632716741372 15082195 135 18268158573665268682 23536364 44 17916593175427122385 3493558 16 18335408041877613436 4394409 98 18339078302291903596 9831354 38 17982766041594050244 > 823.01 12.93 5.43 3.2 13.25 0.31 0.13 -10.63 -8.09 -3.62 -0.84 -1.05 -1.59 -3.68 > 1759.258 > 457.8 > 2 5 10 $$$$