9324 -OEChem-04242410473D 57 60 0 1 0 0 0 0 0999 V2000 3.4845 -3.4268 -0.3239 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -0.0378 1.2468 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 0.4056 -1.2875 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5598 0.3725 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2525 -1.0014 1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7067 0.5169 -0.6540 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8583 -0.7603 -0.4141 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5965 -0.5918 -0.8747 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2321 0.5603 -0.0417 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0871 -0.0011 -0.1759 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0802 1.6617 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7123 -1.8668 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4099 1.8662 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 0.6930 -0.3232 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1648 -1.4401 -0.7324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7830 0.9368 -2.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4158 -1.8475 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -0.6577 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 1.8066 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2531 0.8483 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0574 1.0551 -1.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 -1.8710 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8737 1.8444 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6595 -0.7190 0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2622 2.2685 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 0.4930 0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3013 -0.5665 1.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2327 -0.5411 3.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8263 -0.9678 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5985 -0.3359 -1.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 0.2743 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1577 1.4570 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5992 2.6084 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 -2.8448 -0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 -1.9469 -2.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5084 2.2752 -1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7962 2.6304 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 -1.5105 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5856 -2.1755 -0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 1.1236 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2685 0.1803 -2.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3511 1.8642 -2.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9347 -2.7752 -1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9997 1.6559 1.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9950 2.7938 0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1328 1.0955 -2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6415 0.3237 -2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 2.0344 -2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2029 2.5550 1.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2831 2.1709 -0.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1445 -1.6542 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8423 2.3510 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 2.9175 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3006 2.6104 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 0.4905 3.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3869 -1.1429 3.6097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1523 -0.9655 3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 20 2 0 0 0 0 4 26 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 11 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 22 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 9324 > 0.8 > 1 2 3 > 20 1 -0.14 10 0.34 14 0.14 17 -0.29 18 -0.14 2 -0.43 20 0.45 22 0.14 23 0.06 24 -0.14 25 0.06 26 0.49 27 0.66 28 0.06 3 -0.57 4 -0.57 43 0.15 5 -0.57 51 0.15 8 0.14 > 4.4 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 7 10 12 15 rings 6 14 18 19 23 24 26 rings 6 6 7 8 9 11 13 rings 6 8 9 14 17 18 22 rings > 28 > 6 > 0 > 0 > 0 > 0 > 1 > 4 > 0000246C00000001 > 93.0983 > 35.619 > 10 15 18335413604398500664 11370993 144 18337392613279357477 11552529 35 17488171785115563655 11578080 2 17243840274597357934 11595378 159 16917077607285219971 11796584 16 16588017996481016938 12107183 9 17624980430429190033 12403259 118 18259988171399757237 12403814 3 18113610197052256645 12422481 6 18338507561320210586 12553582 1 18341908406018428524 12596602 18 17489314100540100059 12633257 1 18341618173566172442 12788726 201 16845574162791780888 13140716 1 18054790851619196440 13224815 77 18335426776350768060 13583140 156 17604133878945169676 13631057 29 17630029684673280823 13675066 3 18260550013013816871 13944108 23 11736875809194365371 14251751 18 16298390188258138482 14341114 176 18341892970617889074 14341114 328 17846502577578873208 14739800 52 16486966285435902522 14790565 3 18195807603803116156 15081414 286 18130797754618144928 15163728 17 14188758259174205099 15188451 53 16660926694345112515 15196674 1 18342451495995288574 15510800 12 17531826743540658611 15788980 27 18187641431541690764 17349148 13 18114462340323383996 17980427 23 16630531760663367201 1813 80 17313387790567382740 20511986 3 17774139245855941092 21033648 29 18338527352461094757 21421861 104 18190448373585917250 21623969 137 18408326605239051962 21756936 100 16558755632674267123 21859007 373 17462550724652195061 22182313 1 18262510382580804124 23557571 272 17676758773891787020 23559900 14 17823145535752768598 26918003 58 17749104487088644576 3380486 145 18410011057269063077 341906 21 15195286378611196035 34934 24 18271796917554740006 3633792 109 18059565837935748477 392239 28 18201993370147038920 460360 51 18198076797553517313 465052 167 17749385971630982872 5081480 168 16843070540719464108 5104073 3 18338238146237153843 59755656 215 18412543177003478230 602551 16 16588031233433177050 7495541 125 16588030147291624044 7808743 9 15195289719989997411 > 554.62 12.46 2.49 1.81 3.08 1.06 -1 -1.35 -5.64 1.78 0.35 -2.14 0.05 1.16 > 1190.183 > 306.7 > 2 5 10 $$$$