454895 -OEChem-04232417523D 36 40 0 1 0 0 0 0 0999 V2000 -0.3344 0.0780 -2.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0192 1.5298 1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -0.1919 1.4892 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2785 -1.9956 -0.0991 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8784 -1.2124 1.2209 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4320 1.9930 -0.5442 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4680 1.1466 -1.4624 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5033 0.9985 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3213 2.5403 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 0.5546 -0.7465 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4000 -0.0515 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 0.7696 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5224 1.0326 0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2937 -1.1074 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5745 -0.2423 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4071 -0.0297 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -1.0647 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9305 0.1640 1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6549 -0.8302 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8296 -0.6314 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 -1.4378 1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7606 -2.0123 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8858 2.8132 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8399 1.7716 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0435 3.3055 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 3.0255 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 1.8461 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2081 -1.9158 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4434 -0.4159 -2.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0695 0.3194 2.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -1.4343 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0138 -2.1621 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 -1.2693 0.6900 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2686 -1.4170 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -2.8818 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5351 -2.3953 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 16 1 0 0 0 0 3 21 1 0 0 0 0 4 17 1 0 0 0 0 4 21 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 18 20 2 0 0 0 0 18 30 1 0 0 0 0 19 20 1 0 0 0 0 19 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 M END > 454895 > 0.6 > 1 4 3 2 > 27 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.56 22 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.36 5 -0.36 6 0.14 7 0.42 8 -0.14 9 0.28 > 2.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 6 7 8 11 rings 5 3 4 16 17 21 rings 6 10 12 15 18 19 20 rings 6 2 6 7 9 10 12 rings 6 8 11 13 14 16 17 rings > 22 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0006F0EF00000001 > 78.7432 > 51.312 > 11046707 91 18260264122947895398 11578080 2 18040983081656261821 11640471 11 11600003228225942140 11796584 16 18040992899739833802 11961588 58 8718530693621115830 12251169 10 17489872678095182645 12553582 1 18272374186976417308 12633257 1 17418087749924282738 12644460 14 18057054711622226425 12670546 177 13695584455564303827 12714826 92 18336544919562881820 12824470 246 17968369044681763632 12892183 10 16702028543045098051 13103583 49 18201727249209068923 13533116 47 18120655988381564675 13544653 18 18333728031160348852 13911987 19 15939545941698154772 14251764 30 17676500461863685755 14251764 38 12318086524485462931 14848178 5 18040710381138941474 15061688 2 11383834869886099552 15163728 17 10015587250221399912 15188451 53 17988637558467726335 15209289 33 18410854352275006698 15209294 21 14620501329578766788 15238133 3 14836124377538304490 16945 1 17203603813365571020 17492 54 13551192190542255483 1813 80 18334022691628681996 18186145 218 12973891402849873940 193927 3 17894918416424267482 19784866 135 18335138665855527665 19784866 240 17822013107738027559 19862831 5 13912316884875355357 200 152 16660366939841811276 20775530 9 17752191799987093058 20871999 31 14345790535380221431 21033648 29 16271940267926383513 21637258 2 18040150721177668658 21713013 43 15502377867689018243 21731228 192 15554726693928501933 21756936 100 14547308056341870512 22393880 68 13767924645676117954 22950370 63 18409735062475332578 23379529 103 16878241825884904058 23559900 14 18113611326544544997 238 59 13623531255620681064 270888 7 11167943558438800427 2838139 119 10087639286841256794 2871803 45 14634868669034894358 3323516 105 14490477533937586197 3472631 163 11024108741896706299 3737641 26 18267304227598761354 394222 165 17270331125350667305 4028521 119 11025800890027816626 4259306 186 17095242505773162938 465052 167 17968955200676301331 474 4 11240007749809550119 5104073 3 17843702177872723947 57724786 102 12607413212651042546 6786 2 10645077250959806253 7097593 13 17773589619112877857 76465 3 18335420205483503495 7970288 3 18186240645022646667 > 423.4 9.92 2.05 1.59 2.77 0.37 -0.26 -8.78 4.07 -0.03 0.31 0.12 0.06 -0.16 > 969.599 > 218.1 > 2 5 10 $$$$