70581707 -OEChem-04252411273D 56 59 0 1 0 0 0 0 0999 V2000 1.4007 -1.5683 1.9267 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 0.4855 1.9078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1675 2.4276 0.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2085 0.8416 -0.6492 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8489 0.8698 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 0.3611 -0.3170 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2144 -0.9508 0.0201 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0812 -1.1676 -0.7880 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9145 0.1691 -0.9178 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2434 0.1760 0.5356 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3058 -2.0151 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0482 1.5492 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5743 -1.3443 0.4610 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4546 1.1976 0.1668 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4641 -0.0990 -0.9954 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8744 -2.3607 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3030 0.4828 -1.8252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9883 -1.9600 0.7564 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8872 -0.8592 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3393 1.1363 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8162 -1.7431 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 -0.9026 -2.2744 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2657 1.1828 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9695 -0.5320 0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3212 2.4766 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3424 1.5161 -0.4533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 0.6307 0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9362 -0.9316 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2062 -1.4664 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6531 0.6277 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4432 -2.3054 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0641 -2.9258 0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 1.9735 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1884 2.3817 -0.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -1.7354 1.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6679 0.7889 1.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2962 -2.9568 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2006 -3.0498 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9345 -0.3339 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4154 0.4954 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 1.4178 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 -2.8501 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 -1.4235 -1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 -1.3677 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9058 -2.8362 -0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3040 -1.8573 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8952 -1.1244 -2.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5680 -0.3342 -3.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 0.2110 2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9608 1.8543 -1.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 2.9978 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 -1.0835 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3586 2.9719 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5680 2.3753 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0818 3.1158 0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8950 2.4272 -0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 49 1 0 0 0 0 3 14 1 0 0 0 0 3 51 1 0 0 0 0 4 20 2 0 0 0 0 5 27 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 21 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 24 2 0 0 0 0 20 25 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 26 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 26 56 1 0 0 0 0 M END > 70581707 > 0.6 > 1 4 3 2 > 21 1 -0.34 10 0.34 14 0.28 15 0.28 18 0.48 19 -0.28 2 -0.68 20 0.45 23 -0.29 24 -0.14 25 0.06 26 -0.14 27 0.54 3 -0.68 4 -0.57 49 0.4 5 -0.57 50 0.15 51 0.4 52 0.15 56 0.15 > 2.4 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 5 6 7 10 11 13 rings 6 15 19 23 24 26 27 rings 6 6 7 8 9 12 14 rings 6 8 9 15 16 18 19 rings > 27 > 9 > 0 > 0 > 0 > 0 > 1 > 2 > 0434FDCB00000001 > 111.0816 > 50.873 > 10498660 4 18272377446824984857 10863032 1 18334865991456690955 11132069 177 18410581677464356150 11578080 2 17241873299090900238 12107183 9 17904197027636814523 12236239 1 18187362156025806182 12403814 3 17748543740885878805 12422481 6 17822845373578775884 12507557 5 18410853291581367881 12553582 1 18336001791173480085 12596599 1 18200894901626668163 12633257 1 16732707159627993562 12788726 201 17988362542747308913 13140716 1 18337392771961350633 13224815 77 18410015437539670791 13583140 156 17676777538878092345 13965767 371 18116999875151716500 14223421 5 18189892007537480190 14341114 328 18333448759765494952 14466204 15 18410289216088416120 14739800 52 18130209498537815128 14787075 74 18187642574293025154 14790565 3 18265059200874421460 15196674 1 18410575084721335078 15238133 3 18115317673890413740 15375358 24 18201723941946853869 15788980 27 17095520699326079700 1601671 61 18413672404924522928 16945 1 18337399244365977854 17349148 13 18130502032733617325 19784866 9 18186517696419561320 20511986 3 18262780922539305279 20691752 17 17676212359424973262 20715895 44 17973152929854847221 21033648 29 15985099678867459395 21421861 104 17896315805714404480 21452121 103 18201156560177948678 22393880 68 18339933636153709047 23402539 116 18272363205156562662 23557571 272 18131353050444141490 23559900 14 18198920123088164238 2838139 119 17344893330474632208 296302 2 18131631175182473679 34797466 226 16271928250275962793 34934 24 18412261718494401965 350125 39 18339361984944692241 3680242 22 18334859372838196296 4340502 62 17458634389124990545 474 4 17968101949218662548 5104073 3 18335987480268753467 633830 44 18342181042057699054 7064713 232 18409444791368786952 > 524.9 10.4 2.37 1.48 0.1 0.01 0.21 -3.07 -1.72 -0.98 -0.29 0.74 0.14 -0.4 > 1139.02 > 287.8 > 2 5 10 $$$$