3564759 -OEChem-04242412383D 50 52 0 0 0 0 0 0 0999 V2000 7.1697 1.0707 0.1523 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4484 -1.7987 -0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 1.1189 -0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6582 0.0883 -1.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7052 -1.0454 0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8725 0.8661 0.4148 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9389 1.1791 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6038 -0.0460 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 0.0506 -0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5529 1.2278 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6351 2.0499 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8825 -1.2221 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4966 -1.1734 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 -1.1784 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3866 0.1014 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 1.7879 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6894 2.4513 0.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0868 -0.1234 0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4425 -0.0276 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3405 -2.2783 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 1.9636 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7511 1.3732 -1.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7593 -2.4072 0.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2033 1.7214 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1246 1.1307 -1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8508 1.3049 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 -3.1190 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8891 -2.9384 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7529 -2.1277 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0331 2.1807 0.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3242 2.4299 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 2.8200 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3860 -2.1837 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9800 -2.1070 -0.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -1.8329 0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4158 2.6148 -0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2093 2.4300 1.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0219 3.3201 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6575 0.6890 1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5891 0.4458 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3910 0.2628 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4486 -1.1555 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1971 -3.1144 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3351 2.2854 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1986 1.2369 -1.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7687 1.8557 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 0.8066 -1.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3009 -3.6994 1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8125 -3.3514 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4483 -1.7332 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 29 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 39 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 2 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 3 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 44 1 0 0 0 0 22 25 2 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 3564759 > 1 > 1 37 73 81 27 29 74 80 64 71 42 32 55 14 84 49 50 15 52 53 46 28 83 35 72 26 67 38 57 75 61 44 20 79 76 48 9 68 59 66 69 17 78 11 6 54 65 45 62 25 43 30 56 41 5 77 21 34 58 8 47 40 60 4 39 10 12 33 31 51 19 13 63 2 36 82 22 23 3 18 70 7 24 16 > 42 1 -0.19 10 -0.15 11 0.44 12 -0.15 13 -0.15 14 0.12 15 0.54 16 -0.14 17 0.14 18 0.14 19 0.62 2 -0.28 20 -0.11 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 0.19 27 -0.15 28 -0.15 29 -0.01 3 -0.57 30 0.15 33 0.15 34 0.15 35 0.37 39 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.54 50 0.15 6 -0.73 7 -0.14 8 -0.14 9 0.09 > 8 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 2 23 27 28 29 rings 6 16 21 22 24 25 26 rings 6 7 8 9 10 12 13 rings > 29 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 003664D700000001 > 77.0778 > 40.603 > 10165383 225 18334579079563080372 10411042 1 17977946775041109466 10674148 151 18410854404895951632 11963148 33 18188764075879933771 12597179 24 18040719203080928242 12788726 201 17346324748289261265 13073987 5 18410579462289944449 13533116 47 18411138004815713747 13617811 41 18041287629065021492 13692114 37 18194676192725466475 14118638 360 18412263926946316681 14170010 4 18333734615329266143 14461889 52 18041287655272603491 14739800 52 18059847364125285657 14849402 71 18411421721781502129 15183329 4 17775290452317006833 1577012 14 18131070403874912345 15927050 60 18339920532183128102 16112460 7 18410295796389705611 17844677 252 18339647729271824081 20771845 171 17603877702117247046 21033648 144 18334850598826698175 21033648 29 18056465387181976344 22182313 1 17677314027200088199 22956985 138 17533760625854277154 23559900 14 17895204285163350639 3411729 13 18409446994771503210 34797466 226 17846224328122809951 350125 39 18337111151213935533 38695281 34 18060139872804511782 4073 2 18187090589470576291 4093350 32 17704076161769052998 4112364 45 17346014750497878890 4340502 62 18410291432575864270 5104073 3 18337680728939984195 5109719 28 18198347462340417153 513532 50 18202292390096770014 5265222 85 17976831105993714364 5385378 56 18408318874440415322 552612 73 18116146663109342213 59755656 215 18410857672268622772 6086070 43 17274523400643140961 70251023 43 18126575514056596374 > 561.96 18.77 3.22 1.02 23.78 1.66 -0.05 -8.02 2.38 -3.8 0.78 -1.08 -0.16 -0.19 > 1222.811 > 307.1 > 2 5 10 $$$$