5742561 -OEChem-03192406443D 36 39 0 0 0 0 0 0 0999 V2000 -4.6688 1.3224 0.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2302 -1.3655 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9370 -2.0057 0.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4291 1.9097 -0.3623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7712 1.9489 -0.3626 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0006 0.5941 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3441 0.1134 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2804 0.6914 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6930 0.4635 0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1026 -0.1838 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 0.9333 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9665 -0.8354 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 -1.1742 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9322 -1.6498 -0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5482 0.2941 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 0.8800 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1359 -0.5981 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -1.1594 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6670 1.2096 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 -1.5435 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 0.7735 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2139 -0.6185 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0329 -1.2427 0.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1812 1.9408 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 2.6258 -0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8430 -1.8324 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 2.7985 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1386 -2.6554 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7029 1.4642 0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1237 1.0962 -0.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9460 -0.8202 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1518 -0.9262 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4901 2.2636 -0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4838 -2.5855 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 1.4599 -0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2565 -0.9018 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 5 8 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 28 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 5742561 > 0.6 > 1 5 3 2 4 6 > 32 1 -0.36 10 -0.15 11 -0.15 12 0.08 13 -0.15 14 -0.15 15 0.01 16 0.28 17 0.28 18 0.54 19 -0.15 2 -0.36 20 -0.14 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.4 26 0.15 27 0.4 28 0.15 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.5 5 -0.5 6 0.07 7 0.03 8 0.1 9 0.08 > 2.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 4 5 6 8 10 rings 6 1 2 9 12 16 17 rings 6 15 18 19 20 21 22 rings 6 7 9 11 12 13 14 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 00579FE100000001 > 103.604 > 47.388 > 10299344 5 18409169909425364406 10906281 52 18336846241968354950 11089746 13 17417805153845069849 11315181 36 18272373092145125185 11524674 6 16773795904836993255 12107183 9 17692254036521437435 12236239 1 18413108368080384737 12516196 113 18413106169400267496 12596602 18 17917992801957338290 12788726 201 17561091267256579976 13167823 11 18411980273450645462 13288520 33 18410011048721267773 13533116 47 14333141728023837836 13551218 46 18411981321465208159 13685833 64 18187087264949253827 14251764 18 18343586257200455727 14341114 176 18411141337456900363 15142383 8 17895187762381698949 15183329 4 18410007724020935327 15196674 1 18411135835799180918 15461852 350 17203884168183817389 15527383 91 18411135844436666188 15927050 60 17695062602348605060 17492 89 17973716988136755642 17834072 33 18412262852550332384 17844677 252 18408610253153216156 17857418 61 18410572894245601711 1813 80 17458349611038919612 19141452 34 18412823603121990702 19489759 90 16415481541181934027 200 152 18341893008533973584 20511986 3 18271230681856209418 21267235 1 18409735032780021502 21623969 137 18114472213846939395 22950370 63 18408040715067518252 23402539 116 17989201560482017013 23522609 53 18192179094391967804 23536379 177 18411138030353259697 23559900 14 18200304536981535817 23622692 88 18343863320718239621 239999 70 18272376361068885790 300161 21 18343578547080005748 3004659 81 18335423452800474326 335352 9 18411698786390925613 345986 75 18191290607628918088 34797466 226 16988288676692467364 350125 39 18411981360230663941 351380 3 18260825986506946378 3545911 37 18342176673922990540 3680242 22 18187075110498261970 4073 2 18042127707989110602 4214541 1 18412544310342055005 4325135 7 18259706709977497780 4340502 62 16443060613095877162 4463277 17 18409448085461081284 465052 167 18412829084133276102 5104073 3 18200317735795409651 5385378 56 17346053164554011799 542803 24 17632859728391003664 559249 180 18411416198764412327 5758199 1 18337951299111170648 67856867 119 18269555099240269197 7226269 152 17561368357688814217 > 425.18 16.17 1.82 0.72 0.65 0.11 -0.01 1.95 2.67 -0.46 -0.08 0.2 0.05 -0.88 > 953.34 > 222.2 > 2 5 10 $$$$