16511726 -OEChem-04262405113D 50 53 0 0 0 0 0 0 0999 V2000 5.5936 1.5628 0.3382 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3118 0.1040 -1.1664 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4019 -2.2357 -0.1349 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 -0.7044 -1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1195 -0.9356 -0.0925 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9966 1.1688 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.5523 0.1187 1.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9490 0.5005 0.2539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4960 -0.8008 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1267 0.4754 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5496 0.2369 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2337 -0.2496 0.2791 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3149 0.7973 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4457 -1.8401 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3782 0.9366 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5940 1.6296 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2869 -0.4487 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 -1.5519 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2192 1.8602 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9120 -0.2179 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6923 0.0371 0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9900 0.3654 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3710 0.9647 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5832 0.0962 -0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1191 -1.0777 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 1.2762 -0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4101 -1.0716 0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1541 0.1081 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6071 1.2820 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 -2.5002 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4768 0.1139 0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6446 1.8162 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1231 -2.8609 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1878 2.3743 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6811 -1.3540 -1.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5266 -2.3624 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 2.7612 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3256 -0.9778 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 2.0322 0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8671 0.8856 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1231 0.2690 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2257 -0.8204 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3908 1.9404 -1.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5728 1.0914 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9042 2.1950 -1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8297 -1.9918 0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1753 2.2092 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0672 -3.4456 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 -1.7086 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2133 -2.5948 1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 11 1 0 0 0 0 2 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 3 30 1 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 31 3 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 10 17 1 0 0 0 0 12 13 2 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 29 2 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 31 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 16511726 > 1 > 1 43 75 52 2 61 64 79 4 62 21 19 81 16 65 69 77 57 38 13 10 51 8 74 80 14 53 5 31 9 42 56 34 59 32 78 45 71 48 7 63 41 6 39 83 55 60 3 29 26 30 68 20 23 76 49 82 47 35 58 85 72 54 28 67 12 66 84 70 22 33 73 27 36 46 24 50 40 37 11 25 44 15 18 17 > 42 1 -0.08 10 0.05 11 0.33 12 -0.14 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.14 22 0.57 23 0.34 24 0.08 25 0.08 26 -0.15 27 -0.15 28 0.07 29 -0.15 3 -0.36 30 0.28 31 0.48 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.57 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.55 7 -0.56 8 0.04 9 0.23 > 7 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 acceptor 5 1 5 8 9 11 rings 6 10 15 16 17 19 20 rings 6 24 25 26 27 28 29 rings 6 8 9 12 13 14 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00FBF2EE00000001 > 100.5463 > 50.836 > 10076449 9 13839984417710741255 10299344 5 18113335314533632245 10533779 1 15625119529975513609 10674148 151 18113335327423861504 11135609 127 8574130758510897090 11135926 11 18335409163054586007 12089408 11 17060614520911932260 12498461 61 18412262879217727563 12664476 115 17918273139496072873 13885169 127 18408039589659836925 14118638 360 15430304798530721960 14251764 46 17132396116151137340 14344974 52 14273746178916835500 15061470 23 12967125017889952698 15183329 4 14706924051180430770 15247644 1 16877663461367684779 15461852 350 11530488830774857073 15510794 2 18335421274487307099 15773879 343 18260272928291300618 16728433 110 18334011713534530844 1754911 235 8430314632552995913 1818759 1 17894632551932834746 18335252 98 18040434369718963358 18608769 82 18407757049304357670 19841028 212 18261950731743417722 20105231 36 17749111106371856579 21150785 3 14201397179225586808 21267235 1 18342737404291066468 21360443 120 15864065460356740355 21362267 313 15123239771199630046 21792934 111 17917703609394278472 21792961 116 18341886351382696492 232437 2 18408041809930815802 246663 6 17821730528828004341 249057 3 15647059278641396412 3178227 256 18131631192884511004 335507 130 17530685411335610279 4073 2 18187648063076658667 437795 83 10953723513756522495 439807 62 18411981360905553048 44389302 135 16988275388749879158 45377200 153 16660655089440268369 54039377 194 16370728145577866823 58083652 198 16773791536812964312 59521270 166 17458617893010142677 6126387 218 18272089391900322291 6201320 215 16558195883073109481 636775 8 15213309643072445689 6691757 9 15195284270304506735 67123 10 18333731317332576364 9937071 3 18060700560365293582 999808 66 18408604781333005183 > 609.26 38.73 1.83 0.93 0.5 0.58 0.02 6.9 9.63 0.24 0.25 1.26 0.03 1.04 > 1322.791 > 333.3 > 2 5 10 $$$$