22319026 -OEChem-04262418183D 43 46 0 0 0 0 0 0 0999 V2000 1.2050 2.2348 -0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8606 1.1332 -0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4207 -2.6759 1.0573 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8720 -0.0473 2.2708 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 -0.1050 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8384 -1.2767 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5505 1.2046 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7703 -0.1384 -0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6053 -1.2533 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4981 -0.1068 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6387 2.3568 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6157 -2.5304 -0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 -0.1102 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -0.1995 -1.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9245 2.3804 -0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1010 3.5102 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9028 -0.1430 0.9635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8188 -0.2324 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4931 -3.4712 -1.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5576 -0.2040 -0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6727 3.5572 -0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 4.6870 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1351 4.7105 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2449 -4.6365 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 -3.8214 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -4.8227 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1205 -2.2101 -0.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5801 -0.1007 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8650 -0.2210 -2.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3687 1.5184 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1318 3.5268 0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4914 -0.1213 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3288 -0.2796 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8393 -3.3203 -1.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6427 -0.2294 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 3.5783 -1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 5.5817 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7182 5.6264 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4307 -0.0285 3.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8645 -0.0171 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1775 -5.3978 -1.6988 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -3.9179 1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 -5.7230 0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 25 2 0 0 0 0 4 13 1 0 0 0 0 4 39 1 0 0 0 0 4 40 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 2 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 19 2 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 29 1 0 0 0 0 15 21 1 0 0 0 0 15 30 1 0 0 0 0 16 22 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 22319026 > 0.6 > 1 16 14 30 26 4 27 12 22 13 25 5 29 21 9 10 20 15 28 7 24 2 18 23 17 11 8 19 6 3 > 43 1 -0.57 10 -0.04 11 0.12 12 0.34 13 0.1 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.9 40 0.4 41 0.15 42 0.15 43 0.15 5 -0.01 6 -0.03 7 0.62 8 0.03 9 -0.15 > 3 > 8 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 11 15 16 21 22 23 rings 6 2 5 6 7 9 10 rings 6 3 12 19 24 25 26 rings 6 8 13 14 17 18 20 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01548FB200000001 > 110.6744 > 40.597 > 10074138 170 18194090007235422360 10411042 1 18122345945652541166 10815517 723 18272661177561826971 11056379 131 18338528516534473302 12160290 23 18262216868499681831 12293681 4 18339350959642610503 12549972 3 17917130716681107930 12553582 1 18121218937834306486 12788726 201 18260828223963524307 13052359 8 18336826403160915381 13140716 1 18265613363002241723 13690498 29 18198363903976093958 13757389 114 18263661584261852596 138480 1 16537078412939910013 13955234 65 17330843413816369649 14251757 5 18410299115945309301 14790565 3 18050289159231871796 15042514 8 18410018762092491947 15230672 131 18049454643609554430 15324884 4 17775563144444163260 15664445 248 17403185184228254724 15927050 60 18195243313266270430 16087824 20 18410578397322677743 17539 30 18340203085032392063 1813 80 18053107516676671782 19427546 20 18335994142248306572 20101258 96 18266748071918669970 20505436 4 17750810844037304728 20587220 46 14826508306307589165 20642791 268 17408250617138187563 20739085 24 17836946850496701539 21033648 29 18199461065750882912 21120745 212 18191885610918273564 21796203 349 17469921086222056122 2255824 54 16827000473762254335 23366157 5 17184752935842262431 23569917 315 18121494644822731167 23598288 3 18115609109170219972 23929065 36 18267847510864324592 249999 5 17474392370694709105 3091708 16 9129629316385491041 4409770 3 18408606950797625503 458136 41 17691697679353955441 59025328 239 17052424430806402447 59755656 520 18194114115103307676 6058803 2 18186241728297643486 6442390 28 18123753058521782476 6673363 416 17905625633694692876 6691757 9 18196357148988955706 6700243 42 17768853971593690700 77188 2 17978512258312059183 7970288 3 18120936363742022842 79837 15 18266462010048801545 9658208 31 18270399374199408624 9841814 1 17686325873620577178 9981440 41 18120656821098824801 > 514.26 8.45 7.52 1.22 12.43 4.47 -0.25 -3.61 0.31 -15.37 -0.13 0.99 0.37 0.57 > 1143.722 > 271.6 > 2 5 10 $$$$