6094243 -OEChem-04252416463D 45 48 0 0 0 0 0 0 0999 V2000 -7.7629 -0.5276 -0.2879 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3365 -2.8868 0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3467 -0.9581 -0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2097 -0.6368 0.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4650 -1.7609 0.2935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 1.6854 -0.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7516 3.9359 -0.1177 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7736 3.9494 0.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1124 -0.1623 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2864 0.4117 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1109 -1.4834 0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2159 0.7584 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4904 0.3288 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8678 2.1917 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6225 -0.6089 0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8517 -2.5881 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4374 2.5915 -0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7880 -1.0931 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5789 1.2828 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3069 0.6033 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3779 -1.7928 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0505 -1.5410 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 0.8726 -0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6973 0.6305 -0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7682 -1.7654 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1820 -0.5763 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9207 3.1630 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4279 -0.5538 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3544 -3.4697 -1.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8316 -2.6399 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 -3.1251 -0.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 -3.3865 1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -2.4186 1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2298 -1.6538 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5370 2.1151 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8006 1.5560 -0.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9035 -2.7572 0.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6508 1.5367 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0342 4.6486 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7280 4.1978 -0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2122 1.5732 -0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3378 -2.6871 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3657 -3.4422 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6427 -4.5199 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 -2.9847 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 26 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 30 1 0 0 0 0 6 10 2 0 0 0 0 6 17 1 0 0 0 0 7 17 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 27 3 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 22 2 0 0 0 0 18 34 1 0 0 0 0 19 23 2 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 38 1 0 0 0 0 24 28 2 0 0 0 0 24 41 1 0 0 0 0 25 28 1 0 0 0 0 25 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 6094243 > 0.6 > 1 2 > 37 1 -0.19 10 0.49 11 -0.04 14 0.06 15 0.1 16 0.14 17 0.27 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.09 23 -0.14 24 -0.15 25 -0.15 26 0.54 27 0.49 28 0.19 29 0.28 3 -0.57 30 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.4 4 -0.15 40 0.4 41 0.15 42 0.15 5 -0.5 6 -0.62 7 -0.9 8 -0.56 9 0.01 > 2.4 > 11 1 2 acceptor 1 3 acceptor 1 5 donor 1 7 cation 1 7 donor 1 8 acceptor 3 4 6 10 cation 5 4 5 9 10 11 rings 6 13 18 19 22 23 26 rings 6 15 20 21 24 25 28 rings 6 6 9 10 12 14 17 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 7 > 005CFDA300000001 > 210.9685 > 55.928 > 10050765 1 18194683666748458056 10411042 1 18266740186796999482 10622 236 17557681836914463719 10673678 19 17606137301491464868 10693767 8 18270950289702738791 1100329 8 18337389456257134778 11135609 187 18265054802706480560 11578080 2 16662310812318316255 12107183 9 18270691861936997113 12166972 35 17822013095026985196 12236239 1 17917432060002027083 12422481 6 17274258327513343311 12516196 113 18411979161243974459 12788726 201 18262235521938183746 12838862 33 18338218467193050544 13402501 40 18335420179370873283 13533116 47 18202001044694252088 1361 2 18342176669929476854 138480 1 18410575132293328288 13862211 1 18409446972869398914 14170010 4 18410853291470429289 14347332 77 18193556671124262830 14681490 219 18336543833236465551 14790565 3 18409171017252925465 14866123 147 18052543166864332865 15042514 8 17978790112942452128 15183329 4 18409731755366553347 15196674 1 18409729556227136235 15927050 60 17908141332707649342 16087824 20 18337672997767651637 17492 89 18123750855784113718 18335252 114 18410562982553002205 18681886 176 18342167908354091515 19591789 44 18409164424472630473 20028762 73 18272651250911594511 21267235 1 18410860953401921891 21279426 13 18263640676249811173 21478907 32 18338517426295892480 21792934 111 18339629092844763840 221357 26 18408319973487650391 23352939 185 18343024384545361056 23559900 14 18411414054990020064 24771293 8 18127956698007597832 24771750 20 17900555771570035004 255183 451 18129109927055485510 283562 15 18264490589694531760 3004659 81 18114180843845333166 3103668 31 17972316218638759821 3178227 256 18335432287501054731 335352 9 18409730694140216902 3421961 26 18412261774302973376 350125 39 18408322206934519429 4073 2 18041001807876741027 4093350 32 17203335558846836524 4144715 1 18261962954998126723 46194498 28 17603866736306241429 5265222 85 17182228448576748500 59755656 215 18335140869047520166 6138700 20 18408886221992097506 > 552.89 14.49 4.04 0.67 16.43 2.26 0.04 -7.8 1.84 -4.12 0.27 -0.17 -0.21 0.59 > 1234.277 > 294.7 > 2 5 10 $$$$