54679406 -OEChem-04192418543D 71 75 0 1 0 0 0 0 0999 V2000 3.4719 0.0903 1.9739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4385 -3.7430 -2.1577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -1.3744 3.1218 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 1.4859 2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2861 -1.0628 2.4533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 2.1827 -2.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -0.9671 1.3583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2281 4.2163 -0.3713 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 0.9201 -0.6158 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6244 2.8554 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9351 3.3067 0.1524 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -0.7374 -0.2211 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0446 -2.5909 -0.1077 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6700 -1.4966 -0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3364 -0.1638 1.1469 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3766 0.3621 -1.1246 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0235 -3.5403 -0.8026 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4659 -1.8937 1.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4712 -1.1787 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5743 1.1444 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4156 -3.0307 -0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4105 1.5224 -1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8417 -1.7395 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 1.9026 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8305 -2.1961 0.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 -4.9273 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 -3.4505 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 1.9210 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6071 -0.1422 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1717 -1.7743 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7217 3.1161 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -3.0304 -1.6216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0898 -2.1894 -0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6213 3.9011 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 4.3030 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 2.3626 -0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2582 3.4566 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7839 2.1798 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 -1.5090 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8807 -3.2201 0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 -0.8039 -1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1170 -1.9466 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -0.0607 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2393 -4.8866 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5995 -5.6348 -0.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -5.3624 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 0.5335 2.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 -4.1413 -2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -4.1173 -2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1601 2.2298 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5705 2.8480 -1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2209 1.5501 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5901 0.2882 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7297 -0.7836 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -0.7641 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4689 2.3411 2.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5357 -0.8430 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3997 -3.3608 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1277 -1.8686 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 1.9075 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5286 4.4316 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3893 4.6067 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9066 4.9972 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 4.8838 1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7685 1.4017 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0868 2.7781 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0157 3.9788 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 3.2112 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9955 1.3155 -0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2921 2.0213 -1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6152 -0.8050 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 47 1 0 0 0 0 2 17 1 0 0 0 0 2 48 1 0 0 0 0 3 19 2 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 23 1 0 0 0 0 5 57 1 0 0 0 0 6 22 2 0 0 0 0 7 30 1 0 0 0 0 7 71 1 0 0 0 0 8 31 2 0 0 0 0 9 16 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 60 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 22 1 0 0 0 0 16 43 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 31 1 0 0 0 0 25 30 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 33 2 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > 54679406 > 1 > 1 42 40 82 25 50 57 56 34 9 80 64 4 37 30 70 11 46 60 18 28 35 12 49 68 2 81 33 10 39 36 16 83 77 43 45 14 62 51 44 7 24 52 5 29 61 69 3 75 20 38 17 41 23 79 76 21 32 59 6 13 31 63 78 48 8 65 15 26 47 66 53 74 27 67 58 72 19 73 22 55 54 71 > 42 1 -0.68 10 -0.73 11 -0.81 13 0.14 15 0.48 16 0.33 17 0.42 18 -0.12 19 0.49 2 -0.68 20 -0.06 21 -0.14 22 0.49 23 0.05 24 0.03 25 0.03 27 -0.15 28 0.27 29 0.27 3 -0.57 30 0.08 31 0.62 32 -0.15 33 -0.15 34 0.57 35 0.27 36 0.27 4 -0.53 47 0.4 48 0.4 49 0.15 5 -0.53 56 0.45 57 0.45 58 0.15 59 0.15 6 -0.57 60 0.37 7 -0.53 71 0.45 8 -0.57 9 -0.81 > 6.6 > 18 1 1 acceptor 1 1 donor 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 5 11 35 36 37 38 rings 6 12 13 14 15 18 19 rings 6 12 15 16 20 22 24 rings 6 13 17 18 21 23 25 rings 6 21 25 27 30 32 33 rings > 38 > 3 > 2 > 0 > 0 > 0 > 1 > 168 > 0342576E00000001 > 111.6071 > 91.507 > 10483366 6 17835256549438762726 11513181 2 18341897359378647454 11578080 2 18058146433223183464 12156800 1 18267839796981975744 12293681 4 17898866891855671402 12788726 201 18336541741724516605 13122387 1 17618214006450923245 1361 2 18124025738265366061 14114211 80 18057335989816223577 15297060 5 18200313208399122233 15664445 248 16538477648771422663 15968369 153 18270108158817294761 17921350 177 17679295265870916021 19319366 153 17749953245936483329 19930381 70 16177637754014885631 20764821 26 18267580217853911487 20775438 99 17981302527567555719 21857420 4 16904048442547856263 23559900 14 17111847068467824837 238 59 17616548254518485049 3052486 1 18336253609432822960 3388396 114 17619912098854364701 35225 105 18335968810330767349 354706 35 17827896470063163557 4066623 53 18053653965354984957 463206 1 15887446218343821733 5171179 24 18128253600401931504 5776283 40 17836665023474864358 5895379 119 18338783581044838163 59444896 2 17968645069904288104 6287921 2 17549815591547677725 > 720.12 8.65 6.87 2.03 1.07 0.24 -0.87 6.88 2.6 6.69 2.26 -1.07 -0.89 -1.43 > 1576.943 > 385.6 > 2 5 10 $$$$