5460658 -OEChem-04252411163D 48 51 0 1 0 0 0 0 0999 V2000 0.5348 -0.6860 0.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9642 -0.5410 -0.3462 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3183 0.5009 -0.3615 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6261 0.7702 0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7714 0.3971 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3423 1.8704 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3886 -0.9677 -0.2163 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8266 1.9395 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 -2.0280 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9977 -1.6054 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 0.5847 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5283 -2.1358 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 -0.9082 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 1.5434 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7491 0.9337 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8246 -1.1030 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1129 1.3942 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7057 0.0409 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 -0.6462 1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8999 -0.5294 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3643 0.4078 -1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 0.4537 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2342 2.1094 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 2.6616 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4275 -1.0233 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8899 1.9259 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 2.8982 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 -2.8572 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0712 -2.1444 -1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 -2.5026 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9211 -1.9145 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7858 1.2282 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0355 0.8024 -1.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9560 -3.0861 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5309 -2.1636 1.3761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0142 -1.0505 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8435 -1.3245 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 1.5782 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2982 2.5084 0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7788 0.9660 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3221 0.1250 2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2673 1.8697 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8228 -1.1176 1.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 -2.0556 -0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 2.1942 -0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1335 1.5165 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7077 -0.0538 0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 -0.0247 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 19 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 M END > 5460658 > 0.6 > 1 2 > 0 > 2.2 > 4 5 2 4 10 11 13 rings 6 1 2 3 4 6 8 rings 6 1 3 5 7 9 12 rings 6 5 7 14 16 17 18 rings > 18 > 5 > 1 > 0 > 0 > 0 > 1 > 1 > 005352B200000001 > 47.4296 > 20.391 > 10062212 137 18342170060095536391 10608611 8 18340484564208994232 10616163 171 18266464384828541271 10646746 165 18411982446677561069 10967382 1 18410012096081410246 11132069 177 18410004451340323209 11471102 20 18410572885719016318 11578080 2 16986301948863719723 12011746 2 18410295787282351478 12251169 10 18408322215434211549 12403259 226 18411977001165867217 12403259 415 18412539899453171393 12500047 106 18341609347556065722 13140716 1 18338792299817938850 13221675 6 18334857233728198067 13380535 76 18410576184665557551 13675066 3 18343300400718708907 14004511 7 18272093785973671169 14115302 16 18260561021447552502 14144814 61 18408322202533472393 14178342 30 18123732417246633290 14866123 147 17191518802007569450 15099037 51 18410014316621843343 15196674 1 18410013234247685231 15256400 18 18411700946105327825 15442244 35 18410012126262186822 15536298 74 18342737424863588864 16945 1 18194960966172879806 17802600 8 18411416215606508997 17804303 29 18411704287399908693 18186145 218 18411979131231918477 19591789 44 18265051336324786375 200 152 17917708002997550509 20510252 161 18343021094853821065 20645477 70 18272653415696210214 21249577 43 18410855460397180653 21267235 1 18410022026051372135 21279426 13 18123473774009833902 21501502 16 18265053719999565076 21524375 3 18411700963496440503 221490 88 18263091065990063771 22892500 29 17346309432230083472 2334 1 18410571794723430975 23402539 116 18343294847183655023 23402655 69 18343021086015622180 23463225 33 18408323280559707756 23559900 14 18342175574959988948 2748010 2 18410854339157593486 3004659 81 18261683554775937350 3286 77 17703787011711982616 335352 9 18337674092239747479 34934 24 18410288151400217454 350125 39 18409736153713965505 4214541 1 18410294692355879949 474 4 16589723476771604020 495365 180 17489575784317702794 5104073 3 18410293618292147537 53812653 166 18412543184717556762 59755656 215 18336546002680240621 633830 44 17821728351226824735 69090 78 18343298184705761087 7164475 11 17839452629075410495 7364860 26 18268431424537819148 74978 22 18336548329755988140 77779 3 18409732863093374381 7832392 63 18340201989841994574 8809292 202 18334299785649053539 9709674 26 18338239387372295759 9981440 41 17398390213988271592 > 370.43 8.3 2.22 0.84 2.47 0.21 0.23 -0.27 -0.04 0.19 -0.04 -0.45 -0.16 0.27 > 782.03 > 202.4 > 2 5 10 $$$$