7092657 -OEChem-04252404423D 52 55 0 1 0 0 0 0 0999 V2000 -5.0494 0.9232 -0.3058 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9329 0.1365 0.6871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6125 0.5008 -0.2276 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8431 -0.7391 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4162 -0.8315 -0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3812 0.4471 0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8749 0.3930 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0158 0.2454 0.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8502 1.7484 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 1.7450 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8078 -1.8897 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2822 -2.1158 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4979 -0.9278 0.2013 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2059 -1.2862 0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -2.1777 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7483 0.5590 -1.7777 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 0.4834 -1.8968 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1633 0.6435 1.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7098 1.5476 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -1.0391 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 1.4569 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 0.1771 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7387 -0.6740 1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -0.8793 -1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4187 0.4408 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8368 1.8003 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3505 2.6598 -0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3615 1.9067 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 2.6158 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6289 -2.7373 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 -2.2574 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2411 -2.9957 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2354 -2.1839 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4069 -0.8952 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8588 -1.5244 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6701 -1.7347 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 -3.0726 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8014 -2.2969 -1.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7855 0.5551 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -0.2819 -2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2646 1.4769 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 0.4158 -2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -0.3095 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5687 1.4398 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0899 1.7301 1.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1568 0.3696 2.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4204 0.1687 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2524 2.5306 0.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1990 -1.1500 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4017 -1.9180 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9045 0.6199 0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5400 2.3218 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 51 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 20 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 M END > 7092657 > 0.6 > 1 > 11 1 -0.68 19 -0.29 2 -0.57 20 0.06 21 -0.14 22 0.49 48 0.15 51 0.4 52 0.15 7 0.14 8 0.28 > 1.6 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 8 11 14 rings 6 3 4 5 6 9 10 rings 6 5 6 7 12 13 15 rings 6 7 13 19 20 21 22 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 2 > 006C39B100000001 > 81.7525 > 35.61 > 10 15 18337095883433776720 10967382 1 18410575059009482110 11132069 177 18334298677774136503 12011746 2 18411421700886368646 12236239 1 17704069565121006261 12403259 415 18335413578380984756 12403814 3 17748827428002842413 12507557 5 18335417975984098217 12553582 1 18336847332874392861 12633257 1 18341039792407336152 128620 24 17894351072602978285 13140716 1 18265619955603091305 13214271 11 18343581858942857327 13224815 77 18411420622016159783 13675066 3 18040720272548402465 14178342 30 18339372936847611531 14223421 5 18339643321902246310 14341114 176 18411704262204929552 14341114 328 18202005451510350984 14787075 74 18338231686543127570 14790565 3 18193565686445525868 15163728 17 14978574784956254225 15196674 1 18410574019553498018 15209294 21 18059866042932553593 15375358 24 18408885127054719499 15536298 74 18342742896910666238 15788980 27 17821728351105563945 16945 1 18338514110533543855 17349148 13 17967816063321055888 1813 80 17095523977013744446 18186145 218 18412830183296484324 200 152 18201430394297063583 21033648 29 18189034482773122068 21267235 1 18409737291231465507 21421861 104 18042683893015528626 22182313 1 18042682806172342831 22854114 111 18408326587705696094 22854114 59 18410575089010858818 23402539 116 18271799155232571180 23557571 272 18059016201753560735 23559900 14 18413669102569302414 26918003 58 18409163316033497081 2838139 119 15984242180626805576 296302 2 16343705430267487550 335352 9 18410573968024349374 34934 24 18411132507542391863 350125 39 18409449211312549804 351380 180 18342172280556445272 3545911 37 18409729551663098095 3633792 109 18270675343571605213 4214541 1 18410854382270718689 474 4 18272088322685729920 5104073 3 18411699923992789610 542803 24 17603307055039072956 59755656 215 18337111172731242990 633830 44 18060143154259375676 69090 78 18341890818301333510 7364860 26 18270965622640623870 9709674 26 18411425007209989230 > 441.01 10.06 2.03 1.17 3.12 0.55 0.26 -1.13 -2.5 0.01 -0.07 -0.58 -0.3 0.13 > 944.493 > 243.6 > 2 5 10 $$$$