148197 -OEChem-04232409203D 75 78 0 1 0 0 0 0 0999 V2000 0.4561 -3.2060 1.6976 P 0 0 1 0 0 0 0 0 0 0 0 0 5.3715 1.2896 0.1006 P 0 0 2 0 0 0 0 0 0 0 0 0 2.9005 -3.8463 0.1951 P 0 0 1 0 0 0 0 0 0 0 0 0 4.7746 -1.5860 0.2771 P 0 0 1 0 0 0 0 0 0 0 0 0 -3.6934 -2.4879 0.7337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9312 3.5980 -1.1342 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5967 -3.3929 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9450 5.6673 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7791 -0.6782 -2.1655 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1039 3.8679 0.7565 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -3.3935 1.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3484 2.5058 -0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3270 0.6542 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9554 3.0147 -2.3358 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3101 -3.8231 0.4724 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4236 -0.0099 0.2581 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7187 -1.6167 1.5521 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8831 1.5601 1.6115 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7903 -3.7825 3.0423 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 1.1271 -0.9065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5911 3.0502 3.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8200 -1.2930 -3.5184 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -2.2899 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5119 -4.4860 1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2964 -1.8829 -1.2237 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -4.5246 -1.0746 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7049 -2.0234 1.3696 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2193 -0.2206 0.9515 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 2.2043 -1.6797 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 1.8463 1.8598 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 0.8695 -2.9231 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4427 -2.6343 -1.6173 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2735 4.2979 1.0312 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8368 -1.2165 -1.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1961 3.3963 0.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9286 -3.1666 -0.2866 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4714 3.9479 0.1589 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4023 -1.3889 0.1383 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5097 3.4221 -1.0191 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4537 -2.8710 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2672 2.7581 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 0.7465 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 2.1022 -2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0316 -0.0412 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0138 1.1272 -1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 1.0124 2.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -0.0416 -2.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7962 2.0685 2.5748 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -0.2307 -2.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7313 -2.7006 -2.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4331 4.1668 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9562 -0.5680 -1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 2.3880 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1186 -4.2385 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1396 4.8017 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4670 -1.6501 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0223 4.2716 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 -1.7993 -0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8559 -3.3540 -0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6548 1.8568 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6682 2.9896 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3022 -4.3022 -2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 6.2046 1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 -0.6958 -3.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 3.2860 0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2710 -0.8019 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 1.2438 -1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 2.5540 1.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2898 0.7735 -3.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8352 1.1195 2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 -0.8605 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5783 -1.2483 1.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6150 1.0136 1.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4740 -4.6719 1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 -2.7753 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 1 19 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 26 2 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 4 27 2 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 8 33 1 0 0 0 0 8 63 1 0 0 0 0 9 34 1 0 0 0 0 9 64 1 0 0 0 0 10 35 1 0 0 0 0 10 65 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 2 0 0 0 0 14 43 2 0 0 0 0 17 72 1 0 0 0 0 18 73 1 0 0 0 0 21 48 2 0 0 0 0 22 49 2 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 28 38 1 0 0 0 0 28 42 1 0 0 0 0 28 44 1 0 0 0 0 29 39 1 0 0 0 0 29 43 1 0 0 0 0 29 45 1 0 0 0 0 30 42 1 0 0 0 0 30 48 1 0 0 0 0 30 68 1 0 0 0 0 31 43 1 0 0 0 0 31 49 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 38 1 0 0 0 0 34 52 1 0 0 0 0 35 39 1 0 0 0 0 35 53 1 0 0 0 0 36 40 1 0 0 0 0 36 54 1 0 0 0 0 37 41 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 44 46 2 0 0 0 0 44 66 1 0 0 0 0 45 47 2 0 0 0 0 45 67 1 0 0 0 0 46 48 1 0 0 0 0 46 70 1 0 0 0 0 47 49 1 0 0 0 0 47 71 1 0 0 0 0 M END > 148197 > 2 > 1 100 88 91 107 111 85 108 2 122 26 101 37 119 98 49 64 43 127 105 115 77 68 89 69 95 97 47 67 72 118 86 129 8 46 66 74 99 96 51 45 34 73 84 28 21 109 83 104 63 13 62 42 6 128 110 113 121 102 20 36 57 39 82 52 53 65 79 58 112 50 90 61 4 59 93 54 29 14 120 10 94 123 126 55 76 92 117 17 11 116 35 78 70 103 71 81 124 23 48 38 3 16 44 15 12 25 106 40 22 30 56 18 24 125 5 130 87 19 80 7 9 75 114 32 31 41 60 33 27 > 63 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.57 14 -0.57 15 -0.54 16 -0.54 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.54 24 -0.77 25 -0.77 26 -0.7 27 -0.7 28 -0.47 29 -0.47 3 1.51 30 -0.49 31 -0.49 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.58 39 0.58 4 1.51 40 0.28 41 0.28 42 0.69 43 0.69 44 -0.04 45 -0.04 46 -0.14 47 -0.14 48 0.62 49 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 72 0.5 73 0.5 74 0.5 75 0.5 8 -0.68 9 -0.68 > 16 > 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 27 acceptor 1 30 donor 1 31 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 32 34 36 38 rings 5 6 33 35 37 39 rings 6 28 30 42 44 46 48 rings 6 29 31 43 45 47 49 rings > 49 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 000242E500000001 > 36.4891 > 142.222 > 10305334 12 18271536333309629785 10439779 11 18193553587691055714 10581848 127 17202749432579642734 11170278 61 18341342175252948595 12156800 1 15768623517850099461 12355185 1 17906777702007971158 14940111 2 16018638373928335208 15781502 409 17333393203135846758 16112460 7 18409733971501008930 161222 619 16608293781266686137 19315092 285 17912915382062233943 20764821 26 18262225622180919474 25265897 201 17628676039724825567 3493558 16 17917442998672164314 392239 28 18334565820635313566 50080093 196 18410575097828153994 50677037 204 18270396092385647547 > 868.88 11.99 7.51 3.11 4.29 0.48 -0.87 -2.05 2.93 4.54 2.35 -2.79 0.27 -2.79 > 1770.637 > 505 > 2 5 10 $$$$