42922583 -OEChem-04242421253D 42 45 0 1 0 0 0 0 0999 V2000 2.8254 1.1233 -2.1438 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6515 1.2878 0.9905 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 0.5748 -0.4669 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 1.1387 -1.4288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4123 0.4569 0.5559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1887 0.3092 -1.3510 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3166 -1.1468 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1028 0.6209 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0812 -2.1874 -0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1965 1.3208 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7145 0.8880 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.9618 -0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -2.6628 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2063 -2.6734 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4889 1.8121 -0.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 0.9414 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6060 1.1664 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3150 1.8580 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8599 1.4310 1.6214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9332 -3.6241 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.6346 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 -4.1098 1.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 1.5273 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9577 1.0324 -0.1497 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7326 1.5882 1.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 0.9731 -2.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4132 -1.2982 -2.6970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3019 -1.3062 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 0.4213 0.5295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1439 1.3492 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1596 -2.2959 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -2.3158 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8398 2.1431 -1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 0.6116 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3306 2.2335 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 1.4788 2.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -3.9947 1.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -4.0132 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5239 -4.8583 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5471 1.7248 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5579 0.7742 -1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 1.8193 2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 31 1 0 0 0 0 14 21 2 0 0 0 0 14 32 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 24 2 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 42922583 > 0.8 > 1 38 43 37 61 60 41 50 17 62 45 56 30 59 15 9 40 51 18 57 20 47 58 46 24 49 54 42 28 10 13 31 32 55 53 22 11 26 52 3 14 35 33 19 7 44 36 29 23 8 27 34 21 39 4 16 5 48 25 12 6 2 > 39 1 -0.57 10 -0.15 11 0.23 12 0.72 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.09 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.01 25 -0.01 29 0.37 3 -0.73 30 0.27 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 5 -0.57 6 0.48 7 0.14 8 0.01 9 -0.14 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 4 5 8 cation 5 2 17 23 24 25 rings 5 4 5 8 10 11 rings 6 10 11 15 16 18 19 rings 6 9 13 14 20 21 22 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 028EF25700000001 > 43.3148 > 45.779 > 10074138 170 18190737737932228155 10305334 12 16836501074485944106 1100329 8 18266736892325312666 11070050 100 18269572579877814985 121448 382 18341042021463623391 12160290 23 18124609822908527359 12422481 6 17894629223285805091 12549972 3 17916324860557150638 12553582 1 10015866483246742621 12633257 1 17022906756689200728 12788726 201 17832154092253890494 12839892 36 18114473339692457299 13004483 165 17688311608773744843 13140716 1 18337392634580633719 13692114 37 18342742940045657503 14468879 13 16771803693184119152 14955137 171 17838626556324470694 15338160 23 17979355579852944536 15842332 3 17388826559133969420 17913733 40 18340780251780873739 1813 80 8070025579625675368 21033648 29 18337935823706440044 21049683 118 18128510787010691891 21120745 212 17325507977554622356 21401589 2 17917991732273150177 21403212 168 18269262487792531616 22956985 138 17824826633181635587 23558518 356 18052531372372448028 23559900 14 17606978182967718349 24893989 43 14217540346500126897 345986 75 17393883294361536034 427121 178 18341346516900557246 4340502 62 18342469118984634025 4616759 239 15446610242544472586 469060 322 18261678198771877199 474 4 17775847921359784840 495365 180 18191312563892066205 58807428 26 18335138678576860182 59755656 520 18272367572690007508 6009941 240 18271806870170455392 6679774 75 17677060049290737738 7226269 152 18050275161933545415 81228 2 18050290563353569719 9981440 41 17202752826236535446 > 487.81 9.99 4.3 1.83 2.01 7.08 -0.02 -12.33 -4.31 -0.27 -1.45 0.41 -0.47 0.42 > 1078.505 > 262.9 > 2 5 10 $$$$