94144 -OEChem-04162419123D 51 54 0 1 0 0 0 0 0999 V2000 0.2233 0.4810 0.3286 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6495 -0.6983 -0.2133 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0602 -0.5674 0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7106 0.3927 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7392 0.7578 -0.0216 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2651 -1.0063 0.2419 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4531 1.8588 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9178 1.9079 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0242 -2.0583 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1075 -1.6206 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4311 -2.1610 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1209 0.5516 0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 1.4748 0.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 -0.9337 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7557 -1.1820 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 0.6086 -1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9225 0.9707 -1.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0887 1.3110 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5908 -0.0873 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2633 0.3581 1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.6365 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9541 -0.5918 1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1824 -1.0735 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 2.1333 -0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0952 2.6377 0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 1.8543 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3589 2.8758 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5975 -2.8651 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0749 -2.2283 1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9747 -2.5380 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0729 -1.8940 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8384 -3.1187 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -2.1808 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8922 1.2093 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 0.7339 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 1.4394 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2937 2.4785 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1460 -1.0486 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9054 -1.3794 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -1.1843 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1019 -2.1562 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 0.4647 -2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1318 -0.0742 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4874 1.6281 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9732 1.0101 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 0.1817 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4414 1.9179 -1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6442 2.0484 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3077 1.5346 -0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 -0.1880 0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.2225 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 20 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 21 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 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 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 M END > 94144 > 0.6 > 1 > 0 > 2.2 > 4 5 3 5 10 12 14 rings 6 1 2 3 5 7 8 rings 6 1 2 4 6 9 11 rings 6 4 6 13 15 18 19 rings > 19 > 6 > 0 > 0 > 0 > 0 > 1 > 1 > 00016FC000000001 > 61.7816 > 20.389 > 10062212 137 18409161121553297555 10411042 1 15529118652523817241 10608611 8 18338232669948239401 10616163 171 18413110563035792595 10646746 165 18412827958661816740 10967382 1 18411982464042137618 11132069 177 18335423482474861683 12236239 1 17894632565355754544 12403259 226 18410288086733413728 12403259 415 18409163320639928012 12403814 3 17967253109478946797 13140716 1 18196091272673970450 13224815 77 18411139129843710219 13581323 91 18410011048388945316 13675066 3 18259987088840807315 14178342 30 18337961086344820505 14223421 5 18340488842033175452 14787075 74 18338513169935725514 15196674 1 18411700984580529667 15219456 202 18408601435774618391 15230672 131 13507546596466445619 15442244 35 18123470479917675570 15536298 74 18343304743120743946 15775835 57 18272654562293897475 16945 1 18194398888050392266 17349148 13 18259701207417600418 17492 89 18337953394016754019 17802600 8 18409164415602958643 17804303 29 18338803308288759510 1813 80 17168143391676822270 18186145 218 18412547591628315636 18522853 276 18411702084345300073 19591789 44 18340767155845904123 200 152 18272922839505981775 20510252 161 18272091578060021929 21267235 1 18411146835052371874 221490 88 18339932510967755258 22854114 111 18409733962594485066 2334 1 18410575127628634603 23402539 116 18272643580057175556 23463225 33 18408042909394879818 23557571 272 18202009857967383639 23559900 14 18341890737219142386 2748010 2 18410296916827127479 2871803 45 18408880733271683063 296302 2 16056878039611317802 335352 9 18195810665307007790 34934 24 18341609300817847123 350125 39 18409455751845887772 4409770 3 16383664672540650950 474 4 17097220656684317708 474229 33 18411980308047819178 5104073 3 18411138017441939306 59755656 215 18409452457590498511 633830 44 18060143124105044180 69090 78 18341891921960293954 7364860 26 18200036123195557302 8809292 202 18261398866314116339 9709674 26 18411987939983495826 > 391.01 8.14 2.15 1 0.6 0.33 0.41 -0.04 -1.12 0.03 -0.09 -0.11 -0.26 0.25 > 825.771 > 215.1 > 2 5 10 $$$$