71540438 -OEChem-04192410303D 40 43 0 0 0 0 0 0 0999 V2000 -0.0582 2.0290 0.7711 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 0.4595 -1.6269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8241 -1.7690 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4614 -1.9279 -1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4124 1.5939 -1.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -3.5983 0.4121 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 0.8582 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2469 0.1255 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6971 0.4170 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1627 1.3356 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3486 -0.0498 -0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6527 -0.3826 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1647 1.4999 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9894 -0.2156 -0.4254 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 0.1379 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 1.7865 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -0.4144 1.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1891 2.3231 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9843 1.0445 2.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2661 1.1521 -1.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4142 -0.7320 -1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3422 -1.1011 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1236 -1.5362 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 -1.2598 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1324 0.6171 -0.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0317 -2.3931 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6234 -0.5289 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2160 2.4642 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2528 -0.3160 2.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0172 3.3882 -0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 0.0751 3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8487 1.5988 3.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0931 1.6064 2.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -0.8495 -2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1166 -1.5076 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0645 -2.0367 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4011 1.3894 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0303 0.0143 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8749 1.0987 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0587 -2.2239 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 12 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 40 1 0 0 0 0 5 20 2 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 13 18 1 0 0 0 0 14 23 2 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 22 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 19 33 1 0 0 0 0 21 24 2 0 0 0 0 21 34 1 0 0 0 0 22 24 1 0 0 0 0 22 35 1 0 0 0 0 23 26 1 0 0 0 0 23 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > 71540438 > 0.6 > 1 15 10 7 18 8 2 11 17 5 4 12 9 14 13 3 6 16 > 34 1 -0.16 10 0.09 11 0.08 12 0.08 13 0.08 14 -0.17 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.23 20 0.71 21 -0.15 22 -0.15 23 -0.14 24 0.08 25 0.14 26 0.71 27 0.15 28 0.15 29 0.15 3 -0.23 30 0.15 34 0.15 35 0.15 36 0.15 4 -0.53 40 0.45 5 -0.57 6 -0.57 7 -0.17 8 0.03 9 0.03 > 2 > 8 1 1 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 2 7 8 10 11 20 rings 6 3 9 12 14 23 26 rings 6 8 11 17 21 22 24 rings 6 9 12 13 15 16 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 04439ED600000001 > 96.0594 > 40.656 > 10319926 262 14692576537261829471 10366900 7 17603870005034893744 10498660 4 15285359513551250092 10622 236 18269264669183023587 10928967 22 18059281077009025894 11991303 11 17901106322206606333 12107183 9 18127421059962383929 12236239 1 17846225487431696265 12596602 18 17346601910448620648 12633257 1 14261054506890064299 12788726 201 17346051055402952513 12839892 36 16845580820428718421 13103583 49 17775013392524309427 13533116 47 18272089452077577441 13544653 18 18335424556000609165 13583140 156 14763779703211490560 13911987 19 17971492916637435772 14576447 43 18412546501139197456 14767858 380 18336844060726466220 15188451 53 15626213668082288485 15238133 3 11095887107383795450 15295992 7 11671776079043692532 15348495 7 12175617399504253534 15475509 35 17914327142482455427 15537594 2 18271805743865767574 17492 89 18195809557981515846 17857418 61 18272371975136915651 1813 80 18272381879121114652 19377110 9 17917422121653459024 200 152 18410858758737288176 20028762 73 18131631192500389998 20567600 247 18412541041545089999 20645477 70 18186803603997960192 20715895 44 8358274643338373855 20871999 31 16587737634143812005 21033650 10 15864628349932815981 22393880 68 17459463356315083314 22950370 63 18343023267832641112 235170 7 17168144503461552254 23522609 53 17984737559873607784 23557571 272 17095245825735559332 23559900 14 16660646318500338229 23569914 152 17396380990054231015 2838139 119 9367352513735508731 314194 84 18411706478128797962 345986 75 17988922236698125763 3472631 163 12324241663512607515 34797466 226 16660652903011808807 351380 3 17988925582467235718 3886686 26 16481096911745923295 4017518 198 14655655624228852074 4259306 186 18335139782319976266 46194498 28 17603587473559415508 465052 167 17774163547340110333 474113 269 17346587566218110679 6913067 236 17968089837822636732 7970288 3 18271522005373174590 > 499.85 14.04 2.54 1.57 2.07 1.35 0.24 9.23 -2.61 -2.72 0.23 1.89 -0.41 -1.33 > 1117.453 > 264.2 > 2 5 10 $$$$