67137693 -OEChem-04252409523D 36 39 0 0 0 0 0 0 0999 V2000 -1.3464 -1.0147 -1.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8608 1.0473 0.0345 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 1.9064 -0.7094 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8035 -3.2765 -0.4467 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0183 -0.0139 -0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1549 0.5396 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 2.1977 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3694 -1.3966 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 1.0579 0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3503 -0.1629 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 3.4421 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 0.0642 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8108 2.2338 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1076 3.4596 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -2.1728 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4234 -1.9903 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7990 -0.6560 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 0.9940 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0210 -3.5000 1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0905 -3.9997 0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0260 -0.4464 -0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 1.2037 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1290 0.4836 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6546 0.1218 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3216 4.3625 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8312 2.2967 0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 4.3962 0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1737 -1.7593 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0131 -1.4459 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7478 -1.3867 -1.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9262 1.5652 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -4.1235 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -5.0288 0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9012 -1.0072 -0.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0852 1.9255 2.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 0.6464 1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 6 1 0 0 0 0 3 7 2 0 0 0 0 4 16 1 0 0 0 0 4 20 2 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 15 1 0 0 0 0 8 16 2 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 23 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 M END > 67137693 > 0.6 > 1 2 6 8 9 11 5 7 10 12 3 4 > 36 1 -0.57 10 0.57 11 -0.11 12 0.09 13 -0.15 14 -0.15 15 -0.15 16 0.16 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.62 5 -0.2 6 0.14 7 0.14 8 0.05 9 -0.18 > 3 > 7 1 1 acceptor 1 4 acceptor 3 2 3 7 cation 5 2 3 5 6 7 rings 6 12 17 18 21 22 23 rings 6 2 7 9 11 13 14 rings 6 4 8 15 16 19 20 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0400709D00000001 > 70.0981 > 35.638 > 10090160 65 18267015245060642173 10382601 240 18412546500458721988 10411042 1 18050283665742132606 10906281 52 18198067074660474708 11036077 3 18337392755219162356 11370993 70 18191588755747623825 114674 6 18187087221883900515 11578080 2 17751074708820369220 12035758 1 18335695062353422642 12107183 9 17910403784278015225 12160290 23 17257621930895889076 12553582 1 18050000000368959415 12643181 29 18193279822872166452 12788726 201 17327193052170658162 13009979 54 17630894802554942803 13140716 1 18265610060341326048 13533116 47 18335712616048343267 13583140 156 18335703802574887861 138480 1 18265894653274493418 13965767 371 17699880361353337017 14178342 30 18270103751136389667 14739800 52 17346585383456949921 14787075 74 18117009792843515862 14790565 3 18264776639213300596 14844126 61 17109018033433620963 15664445 248 17985846842994697854 15927050 60 18195527215579472126 17138139 8 17338123731439095031 17492 89 18411985737509220483 1813 80 17984711004180078046 18915476 22 18189874514167319653 19784866 9 18343020033880971305 20028762 73 18270673307097905950 20101258 96 17762895468663711162 20157964 124 18409441493540967445 20511986 3 17988347248801166877 20715895 44 17697327218571951849 20739085 24 18260829332265942620 21041028 32 18122341268701563974 21197605 99 17974295627426575771 21344244 78 18200298919522859937 21421861 104 18338235964256929177 21524375 3 18128538356490556405 21731228 192 18119806060875386464 2255824 54 18411986844798211143 23559900 14 18337668616805369283 266924 1 17986937734691325175 298252 57 17202209709840941108 3091708 16 9329206065726324602 3421961 26 18336830771322113995 352729 6 17617092955234902430 394222 165 18273218629060141931 4340502 62 18262801903829079835 4409770 3 17256525743187866578 458136 41 18335428997118132212 474 4 18339640165075247657 58807428 26 18267853047019504008 59755656 520 18121213440476270548 633830 44 18200034082801365972 7097593 13 18341051818204825809 7364860 26 18412545396620491462 79837 15 18050001396264407818 81228 2 16969385563212116672 8272917 22 18410576197444931877 9981440 41 18194960979326840345 > 452.52 7.98 4.68 1.15 10.57 2.51 -0.06 -2.9 1.8 -7.22 0.92 0.63 0.26 -0.4 > 1017.243 > 238.2 > 2 5 10 $$$$