6078282 -OEChem-05042419133D 44 45 0 0 0 0 0 0 0999 V2000 5.5467 -0.1416 0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4345 2.3890 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8981 -2.3675 0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4892 0.1358 -0.3554 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 0.6634 2.1523 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 0.9500 1.9454 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4461 0.3116 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3715 -0.2965 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9838 -0.9626 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 1.4368 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 1.2840 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3673 -1.1156 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 0.0077 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0154 0.4719 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9262 -0.4617 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0925 0.2596 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.7053 -1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 0.4070 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1385 -0.0019 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4175 -0.5582 -1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0511 -0.8003 1.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8905 2.8635 -1.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9832 -3.4615 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 -0.3074 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3218 -1.8170 -0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8281 2.4351 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3638 1.4291 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6323 -1.4196 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 -1.1414 -2.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8642 -0.8980 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0188 -0.3536 1.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 -1.8609 0.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -0.6804 2.0681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4873 2.0985 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 3.7418 -1.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 3.1559 -2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 -3.5230 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3150 -3.4411 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5780 -4.3774 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 1.0210 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1227 0.9718 1.6959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9611 -1.3861 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7326 0.2717 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1637 -0.1226 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 23 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 2 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 14 15 2 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 6078282 > 0.8 > 5 1 4 7 9 3 8 2 6 > 32 1 -0.36 10 -0.15 11 0.08 12 0.08 13 0.08 14 -0.18 15 -0.18 16 0.08 17 -0.15 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.28 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.36 40 0.45 41 0.45 5 -0.53 6 -0.53 7 0.03 8 0.03 9 -0.15 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 10 11 12 13 rings 6 8 16 17 18 19 20 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 13 > 005CBF4A00000005 > 111.9773 > 40.611 > 10411042 1 18048311147142357274 10595046 47 18343018913326549325 10912923 1 17988648480347351243 11059845 2 16194817043436642066 11315181 36 18131068264252938787 12107183 9 17623580747958775051 12236239 1 17917993853955345386 12596602 18 17346875637663389114 12616971 3 18413392042286215584 12788726 201 17346606261783494619 13167823 11 18130788949507972375 13533116 47 18343861104546957891 13631057 29 17981605176242938103 13914758 101 18336260134036739069 14386348 63 17168148931235022827 14528608 73 18130509737841941628 15183329 4 18413672417630031445 15250474 111 18130213943629272679 1577012 14 18131079242189860657 17818456 19 17414728565807697096 17844677 252 18187083927649207165 17857418 61 18201995517319489063 18335252 98 18262522623781448691 18681886 176 16558751252060936552 19377110 9 17703517631843576395 19427546 62 18189617310166894702 19489759 90 16702583827151679055 20157964 124 18408039624003393887 20511986 3 17988066829578828377 20612939 158 18409168826814063612 20645477 70 18260824874057759998 21033648 29 17458333165461696757 21033650 10 16557934271681396882 21065198 48 17988645147046813915 22224240 67 18342447159133653442 2297311 6 15482400828339734377 23081809 10 18060140934177910801 23402539 116 17131830950522241817 23557571 272 14692573204182721691 23559900 14 18336824285710305664 239999 70 17530966895524656376 2838139 119 18120654622814560317 29717793 49 17917715699315331196 3004659 81 17988646255153748638 335352 9 18410013243961506142 34797466 226 15123509254538076872 3633792 109 18338507552967659687 4073 2 18114183094424520987 42630746 31 18412544302100416614 474 4 18410859892914316962 5104073 3 18335983189838803522 542803 24 18060425728679174429 573450 72 17489304149264216635 5758199 1 18272646875325791850 6025842 7 18409448098683626142 67856867 119 17845644962387593409 8272917 22 18411141329494947430 90127 26 17895194364200080877 > 458.69 16.96 2.28 1.36 12.32 0.63 0.4 -1.5 -1.48 -5.58 -0.51 1.94 -0.33 -1.86 > 977.384 > 257.1 > 2 5 10 $$$$