623060 -OEChem-03282408073D 34 37 0 1 0 0 0 0 0999 V2000 -0.5099 0.3798 1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4233 -1.6701 -1.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 1.2758 -0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8050 1.6315 -1.3707 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 -1.8513 0.8422 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5018 -0.6475 1.5447 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3205 -1.1705 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8043 -2.5566 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6690 -0.0724 0.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4780 0.0794 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0537 -0.6029 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 -1.6229 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3741 1.0246 1.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5212 0.9200 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0942 -0.0212 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2748 -0.7848 -1.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4263 0.4780 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 1.5920 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7833 1.0727 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 2.5463 -0.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -2.5576 1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -0.9545 2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5918 -3.0756 0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 -3.3204 -0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1163 -2.6045 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0995 1.4490 2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5763 1.8786 0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 -0.4315 -2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9891 -1.1214 -1.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 2.4438 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 1.1463 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4501 3.0474 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7048 3.1810 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7340 2.4424 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 18 19 1 0 0 0 0 18 30 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > 623060 > 0.6 > 3 2 1 4 > 27 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 20 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 4 -0.53 5 0.14 6 0.42 7 -0.14 8 0.28 9 -0.14 > 1.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 5 6 7 10 rings 6 2 5 6 8 9 11 rings 6 7 10 12 14 16 17 rings 6 9 11 13 15 18 19 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 000981D400000003 > 73.3308 > 40.993 > 10498660 4 18411974763366619205 10610426 29 12463575079624231442 10863032 1 18341891904732945662 10871710 139 15029735541295303696 10948715 1 18333450949718930190 11046707 91 11383843661763295236 11640471 11 17677318528431445202 11796584 16 12318581344042561037 12173636 292 18339911654901510711 12251169 10 12324241676144100266 12363563 72 10952050060962766941 12633257 1 13334746738293265597 12730499 353 18411146801272713531 12788726 201 17390507746335351170 12824470 246 12391527347036891332 12892183 10 13262386761361849828 13103583 49 8286214871588444965 13464514 151 18411700950347469762 14178342 30 10809890835848996541 14251764 38 17975131260347805252 15163728 17 18187661209976690260 15210252 30 18336549334932466096 15342168 16 17894911802580755261 15422964 175 8213880179403845960 16945 1 17775011154308583410 17357779 13 17195995381959414103 17804303 29 10881672456399427227 17980427 23 17838294607049969842 1813 80 11743846901512288202 18186145 218 17917152800722091250 192875 21 18060138692062616130 19765921 60 18335414664838737027 19862831 5 17561084713083536536 200 152 15554181349562861026 20361792 2 13326856651363008995 20645477 70 15338821102062660465 20775530 9 13253703857929438676 20871999 31 18130783503863727663 21713013 43 17059771255823164223 21731228 192 15140960685856135984 21731516 1 12319742474631974962 22182313 1 17630878515838496378 22393880 68 18060418040756098452 22907989 373 17907878536232472692 23114952 82 18199469865837542159 23402539 116 18341040896166536032 23419403 2 13535785825778674075 23493267 7 18187929546701488762 23557571 272 18189906490030435459 23559900 14 17987793004356272262 238 59 17704355493746778892 25 1 18271820011736328274 2748010 2 16906920623784544986 2838139 119 18261957474509632988 3009799 131 18130229251514668350 3323516 105 17489021690317898187 3472631 163 18114178648959212333 4028521 119 18342740740578588317 474 4 17967814937981803621 5262128 65 16773251672530310656 57724786 102 17530690905221410620 633830 44 17895189982874431514 7097593 13 11314321554423764731 76465 3 10591754381686807893 7808743 9 18259987101778918077 9981440 41 18337101384474499602 > 388.11 8.03 2.34 1.42 1.51 0.16 0.18 -6.7 -3.6 0.75 -0.25 -0.62 -0.06 -0.12 > 875.073 > 203.4 > 2 5 10 $$$$