54679450 -OEChem-04262410463D 38 40 0 0 0 0 0 0 0999 V2000 -1.2477 2.2027 -0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2196 -1.9700 1.4739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 1.6452 1.2941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -1.9703 -1.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3577 -1.5717 0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6352 -0.1719 -0.0401 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4519 0.9781 -0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5918 -0.5083 -0.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 1.4455 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -1.3252 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9693 0.5022 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3006 -0.7442 0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5814 0.9436 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6531 0.1497 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0401 -1.2202 0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7285 0.6335 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -0.0090 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 -0.9123 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6416 1.0668 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 -0.7398 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0240 1.2395 0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8048 0.3362 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1196 1.5556 -1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7624 1.1778 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3315 -0.7017 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6325 -0.8242 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9166 2.4359 -0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8215 1.5658 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6272 -2.3491 -0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1345 -1.3861 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 -2.4987 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 2.5330 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 -0.9778 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1083 1.8083 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8237 -1.4356 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4940 2.0769 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8812 0.4707 -0.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9491 -2.4836 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 M END > 54679450 > 0.6 > 1 21 2 14 12 15 18 10 24 11 4 8 23 6 3 22 7 5 13 16 17 19 9 20 > 28 1 -0.53 10 0.14 11 -0.14 12 -0.03 13 0.08 14 0.03 15 0.62 16 0.62 17 0.12 18 0.08 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 3 -0.57 31 0.37 32 0.45 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.53 5 -0.54 6 -0.55 9 0.14 > 3.8 > 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 6 17 18 19 20 21 22 rings 6 5 11 12 13 14 15 rings 6 7 8 9 10 11 12 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 176 > 0342579A00000001 > 56.4036 > 45.696 > 10 15 18271231825678806176 10366900 7 18272663350614526312 10447042 23 17917991664197180014 10498660 4 18041553655223429933 10835480 77 18343014514869374064 11719270 70 18273210881984099310 12236239 1 16153421766210916008 12516196 113 17275101743242061752 12916748 109 17894633651592096857 12954195 1 18269839718428296793 13402501 40 18412262852597766212 13533116 47 15123516883017095438 13544592 145 18411698820033180577 13668630 136 16774082885840113460 13685833 64 18201441419678767207 14386348 63 18342461460556843754 14573314 32 18411138030379685357 14790565 3 17618787955863692361 15183329 4 18335980891567049915 15375358 24 18411141355222494482 15961568 22 17895758534262604652 17844677 252 17989211446959032465 18222031 100 12679455387407912809 19489759 90 18113616793805323141 200 152 17275106119744995568 20567600 247 17203035366244135207 20645477 70 17917998244050232278 20871999 31 18260550017430395701 21033650 10 17460046080403612780 21267235 1 18262519303919097051 21279426 13 18265050245708762679 21285901 2 18410856521291338468 21637258 2 16486963012738894063 221357 26 18272082799532152737 2215653 11 18272927224372367221 23366157 5 16953081029875289379 23402539 116 18260261966747796876 23536379 177 17561365063285360833 23557571 272 18334858311955231468 23559900 14 18410012135479920920 239999 70 18272371971448609830 2838139 119 14851872665392827047 2871803 45 18342181046890813854 3004659 81 18114461163787513098 3472631 163 17458633358464890228 351380 3 15195284226695138246 3759504 43 16877947161253290827 4990 188 18412541003132626723 5283173 99 18410291367819538956 542803 24 16225766324410069004 9709674 26 18411427215302921918 > 419.31 13.45 1.85 1.1 3.09 0.08 -0.02 -0.21 4.28 -0.39 -0.07 0.27 0.27 1.52 > 913.274 > 225.7 > 2 5 10 $$$$