5281700 -OEChem-10012102203D 41 43 0 0 0 0 0 0 0999 V2000 -0.1358 0.4172 -0.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8268 2.5182 -0.4588 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5654 2.1345 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9620 -2.5322 0.1897 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -2.9681 0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -3.3919 0.2986 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 0.8928 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0116 -1.1100 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 0.1685 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7376 -0.6521 -0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3368 1.2639 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0899 -2.2474 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3950 -1.3035 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3580 -1.9313 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1534 -0.2467 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 1.0748 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2464 -0.2064 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8246 -0.2165 -1.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 0.1063 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1649 0.1665 -1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1636 0.4895 0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 0.5194 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9915 3.0154 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9629 2.7978 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7658 1.2412 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3242 -0.3496 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3160 -0.4885 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3124 0.0881 1.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 0.1879 -2.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6226 0.7511 1.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2785 -3.2150 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -2.6289 0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0603 2.9011 0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 4.0842 0.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1878 2.5278 1.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5067 2.1107 1.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6276 3.6230 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0928 3.2066 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8008 0.3892 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 2.1213 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8022 1.5120 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 23 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 13 1 0 0 0 0 4 31 1 0 0 0 0 5 14 1 0 0 0 0 5 32 1 0 0 0 0 6 12 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 12 14 1 0 0 0 0 13 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 5281700 > 0.8 > 1 2 > 32 1 -0.16 10 0.05 11 0.08 12 0.47 13 0.08 14 0.09 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 32 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.36 8 0.09 9 0.08 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 12 14 rings 6 15 18 19 20 21 22 rings 6 8 9 11 13 16 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 005097A400000001 > 106.6901 > 50.787 > 10319926 262 18340468055298766450 10411042 1 17761212515614904451 10493431 412 18338805507644538865 10498660 4 18411139104100585613 1100329 8 18410580608382152241 11135609 187 18264197021224727805 11315181 36 17895753014933189908 12107183 9 18045488726315104338 12236239 1 17531240708369414134 12390115 104 18342469110046617969 12403259 415 18273223001769476062 12403814 3 17313100843892143933 12596602 18 17240761856603235512 12616971 3 17022908956086795100 12788726 201 17390530823553380234 12838862 33 18336812144603040573 13140716 1 17903925800879937323 13402501 40 18201995573360130392 13403585 85 18339073917330559728 13540713 5 18266440033102788843 13965767 371 17679582234185002284 14790565 3 18410022026310380621 15196674 1 18409730625415815911 16087824 20 18339640149336087719 16988056 13 15521769541841344564 17980427 23 17894636980086224484 20510252 161 18412829083531726898 20642791 178 18261125092330403109 20645477 70 16916800561179589726 20715895 44 17680691637201680061 21033648 29 17845923122298216304 21236236 1 18411698811406276991 21279426 13 18270687459125779654 21756936 100 18342444968256895726 21792961 116 17846792819586213212 22122407 14 15719392845328338799 23366157 5 17896883140846051354 23402539 116 18411694426640177134 23557571 272 18271249416962555524 23559900 14 18342183207174948758 283562 15 18410291450162584427 2916195 48 18272927263296163176 34934 24 18339638941594806037 350125 39 18336834182185594769 3633792 109 17169244044896071359 3680242 22 18334861554618649296 469060 322 18263383506514037083 5104073 3 18261676973804365275 5265222 85 18196944477741329358 59755656 215 18339647724898203542 7808743 9 18409445864857734712 9981440 41 18261114075454147290 > 473.4 12.11 3.27 0.96 13.43 0.56 0.09 -7.12 -1.01 -4.3 -0.64 0.95 -0.18 0.31 > 1040.814 > 255.7 > 2 5 10 $$$$