44202214 -OEChem-04262405593D 44 48 0 0 0 0 0 0 0999 V2000 -1.3452 2.6610 0.4809 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.8204 -1.9410 -0.3160 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9250 0.1827 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4916 2.5601 -1.8410 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 -4.0155 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -3.9141 -0.5469 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 0.1381 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 1.3667 0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 0.3103 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 1.6179 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9414 -0.9168 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5645 -1.0393 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 0.2914 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 1.4683 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3177 2.1970 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 -1.2359 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0213 2.6482 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 2.2993 1.7993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5767 -0.7571 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 3.2019 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1562 2.8529 1.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 3.3042 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3219 -2.7169 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 -1.6518 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6029 -2.6789 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2859 -4.6961 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9437 -4.5855 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2903 3.0492 -2.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 -2.0094 -0.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 2.4208 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6059 -1.3995 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6812 -1.6466 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3519 1.9512 2.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9005 3.5738 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5982 2.9321 2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 3.7349 0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -1.8276 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4053 -5.7513 0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7453 -4.0724 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1128 -4.4482 0.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -5.6515 1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7151 2.9008 -3.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2161 2.4742 -3.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4724 4.1258 -2.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 13 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 5 23 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 14 2 0 0 0 0 9 10 2 0 0 0 0 9 19 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 18 2 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 24 3 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 25 37 1 0 0 0 0 26 38 1 0 0 0 0 27 39 1 0 0 0 0 27 40 1 0 0 0 0 27 41 1 0 0 0 0 28 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 44202214 > 0.6 > 1 5 4 2 6 3 > 35 1 -0.08 10 -0.01 11 0.08 12 -0.15 13 0.08 14 -0.15 15 0.05 16 0.56 17 0.08 18 -0.15 19 -0.02 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.13 24 -0.02 25 0.08 26 0.04 27 0.26 28 0.28 29 0.15 3 -0.36 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.36 5 0.05 6 -0.57 8 0.04 9 0.02 > 2.6 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 26 cation 5 1 7 8 9 10 rings 5 2 3 11 13 16 rings 5 5 6 23 25 26 rings 6 15 17 18 20 21 22 rings 6 7 8 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A278E600000001 > 67.273 > 45.891 > 10050765 1 18341328917179937977 10074138 170 17191473099450594608 1100329 8 17910398282071805817 11045515 52 17900830340270390444 11552529 35 17184753494536261486 11578080 2 17823969052724146949 11719270 70 18266166426310258283 11963148 33 17976811314225855835 12107183 9 17984431733354826009 12160290 23 17048257346018955166 12236239 1 17679290017041890689 12293681 25 18042422368605039235 12788726 201 17325491003775641410 12839892 36 18195225935748573505 12969540 37 18338229367123546602 13540713 4 18262227838648288261 13540713 5 18202290169904853593 13692114 37 17691393536067604875 138480 1 18340204072964404298 14028597 1 17560813155423976224 14863182 85 18265330784187781088 15927050 60 18127126596398259110 15968369 26 18188769590707189863 1813 80 18115867395439242546 18681886 176 17900818559128683456 19311894 1 16474011057247690990 19319366 153 18197496444682451743 20028762 73 17407960354833300551 20101258 96 18121794828475769873 20505436 4 17390501149861864808 20567600 347 18268147745778194260 20600515 1 17624701154586803156 21049683 271 18335994064701453150 21120745 212 17767982934945880010 21796203 349 17908464326886187683 22956985 138 18336539452365166242 23366157 5 18334296452828128961 23559900 14 18340476760838824147 3421961 26 18413385415310063587 4017518 198 18196096758523620228 4280585 95 18119521038250544674 5104073 3 18272662251451162771 5265222 85 18123753325506548304 5385378 56 18341617066013301745 59755656 215 18340206392093997180 6669772 16 18199750418029280268 70251023 43 18336831884182789811 9981440 41 18120935263764983219 > 552.51 9.89 6.8 1.41 15.6 7.49 -0.65 2.47 -0.71 -11.74 0.12 -1.78 -1.79 0.09 > 1229.995 > 300.2 > 2 5 10 $$$$