4612 -OEChem-03282407323D 41 42 0 1 0 0 0 0 0999 V2000 3.4545 3.0233 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8344 -2.5019 0.6048 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8472 -0.5692 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 -1.4864 -0.8891 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2357 -0.2874 -0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -1.2492 0.5556 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0731 -0.8815 -1.1787 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8863 0.4706 -1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 1.4018 -1.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8965 -0.7856 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2939 0.6945 -0.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3242 -0.7109 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4274 1.4469 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0185 -0.1854 1.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5180 -1.3316 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6000 0.8120 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 -0.5768 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4141 0.3500 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2920 0.7161 2.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 1.6507 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5958 -1.5506 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8446 0.9649 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 0.2921 -2.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4821 1.7776 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7228 2.2668 -1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3470 -0.1498 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9585 -1.7814 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7366 -2.4872 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7062 -0.9027 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3467 2.5282 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1393 -1.1800 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5346 -2.4191 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0182 0.4060 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3706 1.3539 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9390 -0.3037 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4416 0.2183 2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 0.9990 2.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9458 1.6467 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0652 1.5302 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6230 1.4644 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2445 3.5393 0.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 41 1 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 28 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 9 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 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 4612 > 0.8 > 2 5 9 1 7 6 10 4 8 3 > 22 1 -0.68 10 0.27 11 -0.14 12 0.1 13 -0.15 14 0.27 15 -0.15 16 -0.14 17 0.13 2 -0.52 20 0.42 28 0.4 29 0.36 3 -0.52 30 0.15 32 0.15 4 -0.87 41 0.4 5 -0.9 6 0.91 7 0.37 9 0.14 > 5.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 3 14 18 19 hydrophobe 6 11 12 13 15 16 17 rings 6 4 7 8 9 11 12 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000120400000002 > 58.9367 > 61 > 10498660 4 14404640740396253915 10670039 82 16486435220924086649 11552529 35 18126000709629551627 12236239 1 17846494854795060687 12251169 10 18411984654781569679 12390115 104 17761500587967064140 12507560 40 18259700086695172925 12596602 18 18411141376908289243 12633257 1 18412826880440701491 12644460 14 18335135427814111944 12892183 10 18336839692390927697 13140716 1 18336543927605056870 13257819 101 13614224963596977178 13675066 3 17967246516371753725 14252887 29 17894347808433335433 14341114 328 17703520952016417169 14739800 52 17274246383473082888 14790565 3 17756999174082616764 15188451 53 17241620597218794755 15209294 21 18131071579962637373 15238133 3 17275108327221146496 15475509 35 16950551160956516434 15475509 8 17844835632410469860 15475509 84 18271808951969402809 15527383 91 18407762525334587553 15880784 105 18333735745348958931 16945 1 18191567848047332388 173720 79 16845288311728620103 1813 80 16153428376534934551 19078846 21 17346590911290829728 20645477 70 18191840440752256214 20739085 24 18335993020581399036 21041028 32 18340201886847500300 21065198 48 18271243936658353303 21267235 1 18335700487013525090 212916 134 16128370459077105135 21637258 2 15140679215733678411 22182313 1 17895735353626963756 231179 274 14045739313728543935 23184049 59 18409733971622399719 23402539 116 14620502412026576455 23503953 91 18201993348070990674 23557571 272 16805589344231541324 23559900 14 16225776224109356511 25147074 1 18129933606591450919 2748010 2 18117533224728565404 2838139 119 15984820394556158873 341906 21 16487259867734944353 350125 39 18408603652278891396 351380 3 13479140103359178875 38570 142 18125461919088593188 458136 41 18262798613773608196 5104073 3 18339071717558393842 602551 16 15791451547610181593 633830 44 17987800842560389548 7364860 26 18339343263461914860 > 379.04 11.18 2.05 1.38 10.06 0.46 0.04 0.5 -6.32 -3.09 -0.15 1.46 0.16 -0.66 > 790.275 > 215.4 > 2 5 10 $$$$