1388 -OEChem-03292407013D 28 29 0 1 0 0 0 0 0999 V2000 -3.1689 0.1174 -0.3025 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.5436 1.0206 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 1.2449 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3330 -0.0415 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -1.2082 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0280 -1.1662 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 -0.0178 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6075 0.0080 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 -1.1620 0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 1.1484 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 -1.1400 0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2253 1.1704 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9426 0.0261 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6202 0.6176 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 1.9946 0.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5906 1.7757 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 1.8969 -0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -1.7715 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.7757 0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5361 -2.1080 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8376 -0.3905 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0695 -0.6448 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0878 0.9878 -0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -2.0828 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3051 2.0544 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -2.0290 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7533 2.0775 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0285 0.0435 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 13 28 1 0 0 0 0 M END > 1388 > 0.6 > 1 2 > 19 1 -0.81 10 -0.15 11 -0.15 12 -0.15 13 -0.15 2 0.27 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 0.14 4 -0.17 5 0.41 6 -0.29 7 0.03 8 0.27 9 -0.15 > 1.8 > 3 1 1 cation 6 1 2 3 4 5 6 rings 6 7 9 10 11 12 13 rings > 13 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000056C00000001 > 31.9278 > 15.223 > 10130415 120 18413105060992451257 11132069 177 18342170076890043368 11471102 20 18334010597090206454 12162725 195 18413110541307482208 12251169 10 18411138026042402894 12932764 1 16950551190726049682 13380535 76 18411984658649515782 13581323 91 17917707980963603198 13690532 89 18409446951426171819 13760787 5 18411980269830710173 14144814 61 18411420592099049408 14251717 144 18334293154383059210 14325111 11 18411139121269736304 14897335 6 18410291440996896138 14993402 34 18410857654856528188 15442244 35 18194965141250428194 15536298 74 18413952789274634048 15669948 3 18131346461800630055 15775835 57 18410298020712889212 16945 1 18339368478307528754 17802600 8 18411131429036329552 18186145 218 17822284699699610494 18522853 276 18342454842038744504 19026448 4 17167581588057409257 19422 9 18411984654322601178 200 152 18341888597860990951 20279233 1 16226051089036277632 20510252 161 17917434168456780809 20528008 55 18412259553809720753 20559304 39 18412825763965086192 20645477 70 18334290929284421542 21119208 17 18409730664043745084 21267235 1 18410865347275070794 2255824 54 18113339713313574210 23048698 100 18333452036266359512 23402539 116 17988634186701568957 23402655 69 18408882919104153372 23463225 33 18410573955287270118 23559900 14 18202560709593849216 2748010 2 13727392704480777254 3312278 4 18338238274980878563 474 4 17896043320278785012 5104073 3 18410011056688711035 537710 114 18341615931925826201 57096353 35 18339080518077901278 69090 78 18412822491031422407 7364860 26 18343582945664483056 9709674 26 18412832390657207446 > 262.55 7.57 1.45 0.71 2.22 0.02 0.02 -0.04 -0.17 -0.29 0.03 0.02 -0.03 -0.57 > 549.228 > 148.7 > 2 5 10 $$$$