25801821 -OEChem-05092406313D 48 51 0 0 0 0 0 0 0999 V2000 -5.9451 0.3695 1.0543 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.9871 0.9493 -1.0627 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -1.1403 -0.6372 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3907 0.7440 -0.1462 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9156 2.3571 0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3602 0.7105 -0.0022 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.1636 -1.9419 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 -3.1206 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0449 -2.4172 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7262 -4.1828 -1.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1361 -3.4812 1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 -4.6510 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1462 0.1827 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2604 1.1921 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1975 2.0713 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6448 0.1677 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 1.0694 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3647 2.8639 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 0.9158 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 2.3153 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8377 0.6893 1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8840 1.3299 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 0.3982 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2272 0.5695 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2738 1.2100 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9453 0.8298 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0920 -1.3788 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4059 -2.7668 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3356 -3.5893 -0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -2.8418 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2886 -1.5775 1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -3.7929 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4742 -5.0406 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1766 -3.8480 2.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -3.0352 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -5.1884 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -5.3612 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -1.6703 -0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6975 -0.8755 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2594 3.9038 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 2.9153 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 0.4868 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3750 1.6270 -2.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7028 0.4882 0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6687 0.9608 -1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1486 -0.6577 -0.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 0.2720 2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8002 1.4209 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 38 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 14 1 0 0 0 0 5 15 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 M CHG 2 1 -1 6 1 M END > 25801821 > 0.8 > 1 12 9 2 11 6 8 10 7 4 5 3 > 29 1 -0.52 13 -0.07 14 0.17 15 0.14 16 -0.18 17 0.05 18 -0.11 19 -0.14 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 0.13 3 -0.85 38 0.4 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.57 6 0.91 7 0.37 > 5.2 > 10 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 3 donor 3 4 5 15 cation 5 4 5 13 14 15 rings 6 17 21 22 24 25 26 rings 6 4 15 16 18 19 20 rings 6 7 8 9 10 11 12 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0189B45D00000001 > 65.1375 > 50.943 > 10411042 1 17618785752012726031 1100329 8 18341046419584110656 11421498 54 17489316235243971217 11488393 25 18192155901541767035 11991303 11 18189344626830334670 12160290 23 17763495058466098279 12236239 1 17275387611933983745 12422481 6 17976854139212363587 12553582 1 17259633543132569999 12592029 89 18335978683980246713 12788726 201 17763165243933379138 13083527 12 18047742698601662010 13140716 1 18411135865668636954 13540713 4 17698451258778787176 138480 1 17907016175260871734 13911987 19 18336276711861818716 14790565 3 18338797930763118109 14866123 147 18338231691239651706 14955137 171 18121490264003620690 15775530 1 17538553323339460772 15927050 60 18411417345505577326 16728300 4 17535160295639912698 17138139 8 17557112268468601839 18915476 22 18263630780745466077 19427546 20 17832995223625101852 19591789 44 18410291449587175046 20028762 73 18272929461702578415 20197701 30 18410854407935157419 20567600 347 18333453123041012331 20642791 13 17907848862641028116 21033648 29 18337656599208300384 21033650 10 16843358707456370208 21049683 118 18054479633988615744 21054139 6 18272359923965202591 21197605 99 18265625453926823003 21344244 181 18059870449711885694 21344244 246 18342456985249083182 21421861 104 18053394201685765081 22224240 67 18411419548786298745 2260408 40 18045531680531172329 22956985 138 17752200596090606218 23558518 356 17540527355123666432 23559900 14 17532099289343059359 23569943 247 17200538229630672398 238918 7 18191328141480577635 249057 3 18334301998601969612 3178227 256 18409738356335798168 3298306 158 18334572400266241262 335352 9 18413390952103235036 3383291 50 18340487752125228594 340366 18 18115314500595605484 38695281 34 18342173349982281055 404807 14 14830264882547686852 4058900 60 18336555927754095009 4340502 62 18341341058698782977 5265222 85 18189911966535640564 550186 7 16516783910697951573 59755656 215 18261111833707551861 59755656 520 18340483460502476980 6138700 20 18339366245705562094 6669772 16 18341335518170379382 6679774 75 18115006542866664954 81228 2 17687734352357626296 > 503.41 10.31 4.83 1.17 4.39 8.03 0.06 -9.23 -0.4 -2.75 0.16 0.79 0.5 0.34 > 1098.161 > 274.4 > 2 5 10 $$$$