245005 -OEChem-04242412273D 93 99 0 1 0 0 0 0 0999 V2000 1.3300 1.3662 0.7586 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8865 2.7221 0.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8988 -2.9533 -1.0526 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 -0.5295 -0.9399 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0509 -3.3969 -1.3842 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6878 -1.0794 2.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6757 -2.8627 1.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2784 0.2733 -0.7109 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4730 2.8274 -1.7881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2501 1.1371 3.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 0.6755 -2.8669 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 -0.5865 1.4938 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0553 -0.6226 -0.7450 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5028 0.8935 -0.8272 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6528 -0.9175 -1.4382 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8691 -0.6924 0.7899 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8961 0.5068 0.9958 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5822 -0.0953 -0.9868 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5531 0.1641 0.5420 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4440 1.6186 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9654 1.0444 -0.2813 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1188 -1.5833 -1.3778 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1406 -2.3781 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3275 -2.3032 -0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7640 -0.9698 -1.4281 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2792 -0.9355 1.3649 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9604 0.6235 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 0.1527 -1.1307 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4090 -2.3222 0.7014 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5763 -1.3149 -1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4989 2.4930 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 -0.8268 2.9283 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 1.5309 2.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 3.5515 1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4048 -1.0155 3.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3711 -3.8112 -2.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 0.2944 -1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5943 -3.4119 2.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0730 2.2909 1.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9483 4.1511 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0199 0.6831 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5971 1.9169 -1.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6538 -0.1852 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8081 2.2822 -0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8648 0.1804 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4419 1.4141 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 1.2457 -1.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -0.7209 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 -1.6424 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9144 0.8389 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 0.8465 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7008 2.0128 -0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0119 -1.4494 -2.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2210 -2.8782 -2.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7036 -2.9928 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7970 -1.0595 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3225 -0.6391 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0022 0.4581 1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6065 1.4505 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8790 0.4604 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6281 -2.9963 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8574 -1.7420 -0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2290 -1.8513 -1.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5295 2.5550 -0.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9298 3.2269 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5043 -0.0179 3.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4710 -1.7481 3.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -3.3380 -2.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -0.7978 3.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8258 -0.2459 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3089 3.1266 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 3.7478 0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 4.5118 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 -1.3916 4.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0116 -1.7463 3.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9638 -0.0778 3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 -3.5641 -3.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0722 -4.8320 -1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4610 -3.7986 -2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5100 -3.9857 2.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 -4.1004 2.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5589 -2.6325 3.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8830 1.6244 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9941 3.1357 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2867 2.6898 2.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 4.2500 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9086 4.3425 -3.0994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3126 4.8811 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1139 2.6061 -2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2313 -1.1562 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2572 3.2433 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3595 -0.4963 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3848 1.6985 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 34 1 0 0 0 0 3 22 1 0 0 0 0 3 36 1 0 0 0 0 4 25 1 0 0 0 0 4 37 1 0 0 0 0 5 24 1 0 0 0 0 5 68 1 0 0 0 0 6 26 1 0 0 0 0 6 69 1 0 0 0 0 7 29 1 0 0 0 0 7 38 1 0 0 0 0 8 28 1 0 0 0 0 8 70 1 0 0 0 0 9 31 1 0 0 0 0 9 40 1 0 0 0 0 10 33 2 0 0 0 0 11 37 2 0 0 0 0 12 16 1 0 0 0 0 12 27 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 22 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 14 47 1 0 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 20 52 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 31 1 0 0 0 0 22 30 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 35 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 39 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 35 76 1 0 0 0 0 36 77 1 0 0 0 0 36 78 1 0 0 0 0 36 79 1 0 0 0 0 37 41 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 38 82 1 0 0 0 0 39 83 1 0 0 0 0 39 84 1 0 0 0 0 39 85 1 0 0 0 0 40 86 1 0 0 0 0 40 87 1 0 0 0 0 40 88 1 0 0 0 0 41 42 2 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 42 89 1 0 0 0 0 43 45 2 0 0 0 0 43 90 1 0 0 0 0 44 46 2 0 0 0 0 44 91 1 0 0 0 0 45 46 1 0 0 0 0 45 92 1 0 0 0 0 46 93 1 0 0 0 0 M END > 245005 > 1.2 > 1 2 > 45 1 -0.43 10 -0.57 11 -0.57 12 -0.81 16 0.27 19 0.28 2 -0.56 20 0.28 22 0.28 24 0.28 25 0.28 26 0.28 27 0.27 28 0.28 29 0.28 3 -0.56 31 0.28 32 0.27 33 0.66 34 0.28 36 0.28 37 0.63 38 0.28 39 0.06 4 -0.43 40 0.28 41 0.09 42 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 5 -0.68 6 -0.68 68 0.4 69 0.4 7 -0.56 70 0.4 8 -0.68 89 0.15 9 -0.56 90 0.15 91 0.15 92 0.15 93 0.15 > 13 > 18 1 10 acceptor 1 11 acceptor 1 12 cation 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 6 13 14 21 22 28 30 rings 6 41 42 43 44 45 46 rings 8 12 13 14 16 17 20 21 27 rings 8 13 14 15 16 17 18 19 20 rings 8 15 18 19 23 24 25 26 29 rings > 46 > 14 > 1 > 0 > 0 > 0 > 1 > 1 > 0003BD0D00000001 > 244.8282 > 92.896 > 10675989 125 17540531319336516677 11007060 377 18196369449843856456 11135926 11 17631748092756431918 11578080 2 18116140078554971997 13726171 33 18270970046467663777 14747281 78 18198060275236959369 15183329 4 17703795855582817176 15324884 4 17342906508098119353 18608769 82 18340208604777803207 19319366 153 18335137561944087162 20511986 3 18261101920659074502 21033650 10 18261383443471937881 21814621 53 18113058225621027120 22393880 68 18130776897755529549 23559900 14 17060049393647143707 27425 322 17605266277786760941 392239 28 18271536393803097268 4093350 32 16878490255303636450 469060 322 18199485418083036054 6086070 43 18058430080509508720 6669772 16 17845074333981855496 77296 10 16950572103412243104 > 877.11 13.57 4.05 2.89 15.01 0.01 -1.87 -7.65 4.22 -2.3 0.93 -1.31 0.56 0.09 > 1921.891 > 465.5 > 2 5 10 $$$$