4927 -OEChem-05072412053D 40 42 0 1 0 0 0 0 0999 V2000 2.2418 -1.5610 1.0139 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0123 0.1035 -0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2605 1.8089 0.3947 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 0.9162 0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1766 0.9701 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 0.7227 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2439 -1.2931 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 1.3420 1.9425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3694 0.0593 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7142 -2.1562 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.4330 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 3.1981 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 2.0076 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4186 -1.8872 -0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 0.6752 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -3.5414 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7507 2.6130 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6415 -3.2652 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 1.9474 -0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6912 -4.0929 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5268 -0.0892 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6340 0.6840 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8892 2.0026 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7926 2.2156 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1706 1.5446 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 0.5298 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1579 0.3589 -0.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4153 1.7224 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9173 1.9352 -0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 3.8355 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1871 3.4547 -0.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3302 3.5528 1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7387 2.5745 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1942 -1.3037 -1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 0.1679 0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2173 -4.2073 0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8932 3.5980 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5574 -3.6868 -1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8021 2.4126 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 -5.1638 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 10 16 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 1 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 15 35 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 M END > 4927 > 0.6 > 1 2 4 5 3 > 27 1 -0.2 10 0.1 11 0.27 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 3 -0.81 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 5 0.37 6 0.1 7 0.1 9 0.1 > 3.4 > 5 1 2 cation 1 3 cation 6 1 2 6 7 9 10 rings 6 6 9 13 15 17 19 rings 6 7 10 14 16 18 20 rings > 20 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0000133F00000001 > 81.5754 > 25.402 > 10090160 65 18410566254975469373 104564 63 18123472949297095170 108231 29 16967170601317306354 10967382 1 18049437046172876550 1100329 8 18338228276750713658 11582403 64 16663978831217935893 11640471 11 17773036345768611321 11725454 13 16807264957561819989 12553582 1 17545889685900356694 12788726 201 18048594025839364922 12954195 1 17977122467742521676 13027679 85 17328868106553587263 13132413 78 17547306952294169803 13134695 92 17541666010813845927 13140716 1 18264758892502807490 13149001 5 17768853868071603766 13681431 1 17470474840285739140 138480 1 17545601154091619863 14178342 30 18193822950902092056 14790565 3 18122353368073200132 14866123 147 18410008854062019066 15309172 13 18409173177310297420 15420108 30 17980741762934810146 15906896 17 18199748209751400118 16752209 62 18196361731123116974 16945 1 17976251658342642246 17138139 8 17842524566321935991 19591789 44 17978511928090454110 20510252 161 17980764058273398440 20739085 24 17761773966655420258 21029758 11 17185592962630729894 21524375 3 18273215274632966525 2255824 54 18052260596317189287 2334 1 18336536184032008910 23419403 2 17122325650302874975 23557571 272 17913779585448989260 23558518 356 18117561945285525986 23559900 14 17906447732661314601 25147074 1 17896874564487061212 283562 15 17832140894272856050 3060560 45 18194404394536128022 3091708 16 8978484958883875673 350125 39 18410301319253170786 352729 6 18412261752907050199 474 4 18196089937324490473 59755656 520 18056788539635051440 6438718 38 17700431439774097207 6443956 14 17328305749400332053 7164475 11 18123470742073918646 7364860 26 17978514135228747513 81228 2 17765179523153950280 8272917 22 18122909720534880989 84936 182 18057315085456371185 > 405.48 5.5 5.01 1.11 1.83 3.67 -0.34 -5.12 0.42 -2.88 0.16 -0.27 -0.3 -1.31 > 855.306 > 229.6 > 2 5 10 $$$$