60188063 -OEChem-05102400483D 55 58 0 1 0 0 0 0 0999 V2000 -5.3004 0.9506 -1.9121 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9914 0.4609 -0.2383 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3919 1.9812 -1.6900 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4925 -4.4823 0.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2910 -2.1125 -0.4097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9875 0.3034 4.1323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8204 -0.5426 0.0621 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2499 0.1444 1.9201 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9679 -0.4669 -2.0243 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4039 -1.5651 1.0299 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5338 -0.0408 -0.4471 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4039 -2.3897 0.1827 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0678 -1.3889 -0.8945 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6932 -0.9362 2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.4704 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 0.6475 0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4965 1.1238 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.6050 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -1.3731 -1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 2.1803 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3887 0.1506 -1.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 2.3573 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3552 1.0550 -2.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0807 1.7048 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0052 0.6953 2.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8862 2.3138 1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8774 1.8500 2.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 -0.2750 -2.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0090 0.7890 -1.5479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 -2.1729 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 0.6097 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4024 -2.7544 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3610 -1.6628 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1573 -1.7001 2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4374 -0.5030 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2431 1.2394 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -0.0057 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7958 1.5985 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -3.3201 -1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -4.1357 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0614 1.8254 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0049 3.1190 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8247 -0.4957 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9501 -0.4929 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4529 2.5741 -0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1028 3.1957 -1.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 1.2606 -3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3380 0.5858 -2.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1255 2.1246 -0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 0.0899 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 3.1562 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9072 -5.2492 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 2.2979 3.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 0.0119 -3.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.2240 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 18 1 0 0 0 0 4 52 1 0 0 0 0 5 19 2 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 9 28 1 0 0 0 0 9 50 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 24 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 M END > 60188063 > 1 > 1 19 22 13 7 23 3 8 12 16 4 15 14 5 20 18 11 9 6 17 2 21 10 > 28 1 -0.34 10 0.27 11 0.41 13 0.06 14 0.3 15 0.27 16 -0.03 18 0.28 19 0.57 2 -0.34 24 -0.15 25 0.62 26 -0.15 27 -0.14 28 0.3 29 1.02 3 -0.34 4 -0.68 49 0.15 5 -0.57 50 0.37 51 0.15 52 0.4 53 0.15 6 -0.57 7 -0.81 8 -0.47 9 -0.73 > 8.8 > 9 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 5 17 20 21 22 23 rings 6 8 16 24 25 26 27 rings 8 7 8 10 11 12 13 14 16 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396659F00000001 > 64.217 > 45.676 > 10759866 29 18269829822839075101 11578080 2 16227197798381617362 11582403 64 17458892791031166384 11725454 13 17458623406455965668 12035759 4 18272930484009789356 12156800 1 12039647604611248513 12293681 160 18059286673271693344 12422481 6 12396567516739049573 12633257 1 13767926853669311676 12788726 201 17203612545054637199 12969540 114 18335710472200513156 13009979 54 17413016596049171267 13149001 5 17481690275691279830 133893 2 18121227484850354430 13583140 156 17023753467365048752 13994607 96 17531825643712272244 14251757 17 18054215811454370572 14713325 29 17896038921899853839 14955137 171 16700902781342320855 15338160 23 14924804461363602372 15475509 8 15985104116043695637 16752209 62 17131838642608131414 16945 1 18201140080003533155 17492 54 18410568496495120069 17980427 26 17536044259321767481 1813 80 13614247048102898356 20600515 1 17771028830804208112 22907989 373 17131009692424411772 23419403 2 16739201064428133521 244849 19 17243035461591303747 3027735 51 15841013095141920004 394222 165 17823395189553965426 469060 322 18043833080340408075 5104073 3 14202516616299530348 59755656 520 18194427634999694954 81228 2 17772482419867948642 > 542.43 8.46 3.38 3.06 7.56 2.92 -1.39 -5.18 9.31 0.31 -1.62 -2.16 -1.04 -1.88 > 1164.122 > 301.3 > 2 5 10 $$$$