9486981 -OEChem-04252409473D 46 48 0 0 0 0 0 0 0999 V2000 -0.0760 0.1637 0.8943 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0144 2.0405 -2.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -0.6385 -0.1639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9611 0.6685 -0.5985 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3968 -0.7312 1.2858 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6032 -3.9080 -0.1012 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3233 0.6734 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6207 -0.0238 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9372 1.3639 -1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3263 1.1677 -0.4795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4902 1.7104 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1319 1.8140 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 1.5522 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7421 -0.7970 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1726 -1.7984 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6233 0.5189 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1049 2.4423 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6381 0.1547 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5108 -1.8488 -0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8385 0.3711 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2255 -2.8278 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3203 2.2946 1.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9763 0.1044 0.9687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4127 -0.8974 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 1.2589 1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0970 -1.8368 -0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9373 -2.9915 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7781 -0.2570 -1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 1.0176 -2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5516 2.3332 -1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2035 1.7259 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 2.7149 -1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8713 2.1428 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 -0.1389 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4386 3.2537 1.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 0.8912 2.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8670 -2.6220 -1.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -3.6188 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6888 -3.3119 0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 -2.3776 -1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5918 2.9860 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6830 0.8328 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1325 1.1489 1.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4554 -0.9387 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1109 -2.0201 -0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9872 -1.7473 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 2 0 0 0 0 3 20 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 14 1 0 0 0 0 6 27 3 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 22 2 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 9486981 > 0.8 > 1 18 35 38 7 45 16 20 28 2 37 8 46 25 47 14 32 22 13 29 6 44 31 41 11 23 30 19 26 40 48 3 33 39 17 4 36 12 27 43 15 24 9 10 21 34 5 42 > 35 1 -0.24 10 0.12 11 -0.18 13 0.03 14 0.18 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.48 27 0.36 3 -0.36 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.42 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.63 6 -0.56 7 0.3 8 0.65 9 0.62 > 5.4 > 6 1 2 acceptor 1 3 acceptor 1 6 acceptor 5 1 4 8 9 10 rings 6 13 16 17 20 22 25 rings 6 14 15 18 19 23 24 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0090C28500000001 > 124.0682 > 30.448 > 10 15 16558744620246485225 10622 236 18336256955682085407 11069576 57 15648155401202522882 11315621 136 18115028627392918223 117089 54 18119254115489138331 12236239 1 18409450267167642388 12596602 18 18060699468451460104 12616971 3 18113912541581350893 13583140 156 17631153221915411361 13782708 43 18201996599662147906 13862211 1 17458344096612348792 14211702 104 18410862083358726679 14341114 176 18058731291019310856 14844126 61 18202281429794073043 14849402 71 18341890840636903624 15188451 53 18342451569727111813 15250474 111 18410578387978512319 15728490 51 18339075003682784110 15799311 1 18269572583983176279 15880784 105 18411984658786581793 17349148 13 17822298950475166144 17780758 139 18272931605719005033 17844677 252 17918274225189076976 17857418 61 18260547805501002761 1813 80 17750527182326498996 18222031 100 17894628124117172332 19377110 9 18342459265644413472 20028762 73 18335417980495876042 21033648 29 15697731320259581241 21054139 6 18114175341554929810 21130935 74 18340761539036321570 21197605 99 18339642355967939870 21315759 148 17917712379242469846 21424621 283 10375866394332432606 21774942 28 8502654797095921190 23522609 53 18045813155033590308 23559900 14 18270950328689552409 23569943 247 17902507091815463666 24771293 8 18114183051839117860 2838139 119 8862932883937915615 312425 54 18201157637771589755 32027 91 17835797491552601446 3504750 166 18191016794689330728 397830 11 18130775794096939776 4073 2 18271527507088604691 4144715 1 17844820195675970496 4340502 62 17918272022556188158 439807 62 18116151255183696479 5028188 123 18340215103168362724 5104073 3 17989210369381015137 5385378 56 12607414286213596668 6431902 208 18412539942698438511 7495541 125 17988639718192522744 7970288 3 18196932395782729671 > 532.82 17.19 3.29 1.37 6.44 2.87 -0.11 11.12 2.77 5.47 -0.42 -0.36 -0.73 -1.63 > 1143.953 > 294.8 > 2 5 10 $$$$