10631 -OEChem-05142403163D 57 60 0 1 0 0 0 0 0999 V2000 3.5605 0.2255 -1.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5043 0.0789 0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 0.7532 -1.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3766 -0.8752 -0.2978 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2938 0.2688 0.1943 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0274 -0.8303 0.3193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7000 0.5245 -0.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1719 0.6489 0.5051 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6076 -0.1262 -0.5273 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6464 1.5941 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2115 1.7325 0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2272 -2.1259 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8922 -1.9971 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6678 -1.6636 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3003 -1.9491 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9799 -0.6119 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5054 0.2685 1.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8124 1.9197 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 0.8003 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8374 0.5571 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3228 1.9759 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2132 -0.5467 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0636 -3.2145 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9350 0.7367 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2176 1.8557 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2416 -0.7737 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 -0.9200 1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7823 0.5294 -1.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6074 1.6704 -1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 2.4456 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2478 1.8802 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2080 2.6531 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9274 -2.9393 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1504 -2.4984 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 -2.9450 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9553 -1.9831 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -2.0041 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0222 -2.1362 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1984 -2.0109 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0066 -0.6367 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1216 1.1226 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5690 0.3486 2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5695 1.9557 -1.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3919 2.8298 0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6229 0.0209 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7916 1.7655 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2226 0.7427 2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7033 2.8465 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6358 2.0649 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2962 -0.2181 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 -1.4279 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2179 -3.2524 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5066 -4.1135 0.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0394 -3.2717 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6757 1.6636 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3524 2.5111 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9481 2.3731 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 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 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 14 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 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 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 10631 > 0.6 > 1 2 > 14 1 -0.68 15 0.14 16 -0.28 2 -0.57 20 0.45 21 0.06 22 -0.14 24 0.49 25 0.06 3 -0.57 50 0.4 51 0.15 8 0.14 9 0.34 > 2.8 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 9 12 14 rings 6 4 5 6 7 10 11 rings 6 6 7 8 13 15 16 rings 6 8 16 18 21 22 24 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 10 > 0000298700000001 > 81.8534 > 40.69 > 10366900 7 17489869340668132587 10411042 1 17689717880167831147 10498660 4 18410863174174314092 10616163 171 18339646740707198615 10906281 52 18129959905182592889 11315181 36 17846500348511978104 11578080 2 16843302739721153299 12011746 2 18343863307617033708 12236239 1 17748823038187563066 12403814 3 17603865593902852037 12553582 1 18267888153781455512 12788726 201 17775007817414426377 13140716 1 18196379331909450977 13224815 77 18342183271325079682 13533116 47 17917427567065776495 13583140 156 17917425466710470858 13631057 29 18199188571249756287 14790565 3 18052266094292826265 15196674 1 18411420579061381007 15238133 3 15140962803280294327 15375358 24 18412829075173913734 15788980 27 16443347576587136792 1601671 61 18408603669279172052 16752209 62 18338229487636371323 16945 1 18410863169663056099 17349148 13 18131350774385339497 17980427 23 17677335047387317172 18608769 82 18337112375802127283 19862831 5 18413390917083794915 200 152 17561078095087663473 20511986 3 18114448046387295420 20645477 70 17131839712091885686 20715895 44 18189611653267984005 21033648 29 17560788957319624314 21267235 1 18411429409509074674 21421861 104 17750221514168281802 22182313 1 18129122111075824622 22393880 68 18340215171539673062 23227448 37 18409168852451966317 23402539 116 18340760520136853510 23557571 272 18129946809484799335 23559900 14 18271517714658355721 2838139 119 17895182278267761397 296302 2 18186522094281397513 3004659 81 18262519187406535750 335352 9 18409728447861726214 34797466 226 17846228799189189108 34934 24 18408318891298576322 350125 39 18339651164929227803 3545911 37 18412546513311942835 4340502 62 16298391231988094761 474 4 17313395573222416868 495365 180 17489008423237904074 5104073 3 18410578353349827202 59755656 215 18339365150547184014 633830 44 16805898359118808246 9709674 26 18343306946186025855 9981440 41 18335421257608716555 > 496.88 11.3 2.55 1.17 1.38 1.26 -0.3 -3.33 2.52 -1.43 0.12 0.24 -0.26 0.05 > 1065.718 > 273.6 > 2 5 10 $$$$