5491906 -OEChem-04262409063D 48 52 0 1 0 0 0 0 0999 V2000 -2.6386 -0.0616 -1.5059 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 2.6655 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9538 1.9123 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 -2.6020 -0.8904 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 -0.6877 0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2927 0.3889 0.0752 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5243 0.6564 -0.5776 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1398 1.5009 0.5200 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2740 0.6117 1.1342 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8709 1.1315 -1.1466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5089 0.3379 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -0.6232 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 2.0211 1.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7151 -0.7034 1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7906 -0.3009 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4450 -1.3222 1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0015 2.7978 0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.9244 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -1.0094 -0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5243 -0.2192 0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -2.5217 1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -2.1960 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2167 -2.9616 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -0.1239 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8627 -0.6154 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 1.1983 1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 1.7526 -2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7727 1.2620 -2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0880 -0.3364 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 2.6948 2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3223 1.2066 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3599 -0.4472 2.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 -1.4498 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6169 -1.3643 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5060 -0.2559 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6332 3.6909 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 3.1295 1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 3.0390 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3893 -1.2694 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8775 0.2992 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -3.1176 2.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6770 -3.8999 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 0.9236 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3570 -0.6903 -1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 -1.9356 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0750 0.4261 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6048 -1.1840 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7614 -1.0537 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 18 2 0 0 0 0 4 22 1 0 0 0 0 4 45 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 9 26 1 0 0 0 0 10 18 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 19 22 2 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 5491906 > 0.8 > 1 3 2 4 > 27 1 -0.36 10 0.34 12 -0.14 14 0.14 15 0.27 16 -0.14 17 0.06 18 0.45 19 0.08 2 -0.68 20 0.27 21 -0.15 22 0.08 23 -0.15 24 0.28 25 0.28 3 -0.57 38 0.4 4 -0.53 41 0.15 42 0.15 45 0.45 5 -0.56 6 -0.81 7 0.14 8 0.28 9 0.27 > 4.4 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 cation 5 1 7 10 12 19 rings 6 12 16 19 21 22 23 rings 6 6 7 8 9 11 15 rings 6 7 8 10 13 17 18 rings 6 7 8 9 12 14 16 rings > 25 > 4 > 0 > 0 > 0 > 0 > 1 > 9 > 0053CCC200000001 > 87.1501 > 62.971 > 10369192 42 13624689016386800898 104564 63 18334008428422184339 107951 10 18268150859714088263 10863032 1 18270391694460331666 10948715 1 18122346770296480225 1100329 8 18411138039350038809 11315181 36 18408606955720126014 11578080 2 16341489901521546440 12293681 4 17917716755819621137 12788726 201 18408315601317075019 12954195 1 18412539899500325927 13134695 92 17839179954760274359 13140716 1 18201440328424985753 13994607 96 13840268082899603366 14251740 79 18260266365053193034 14713325 29 18131357375312353442 14790565 3 17977665303752379984 16752209 62 18187910820501698619 16945 1 17970600035410587185 1813 80 17059233573573996364 20775438 99 16682013372808687575 23402539 116 18411134719392351812 23419403 2 17833797802229562805 23557571 272 18341899597409736846 23559900 14 18411693297549347632 2748010 2 17176570318963911859 3178227 256 18264786393611225993 394222 165 17391905955900684121 4921388 177 18337119986178006094 57527585 103 17096961060002280218 5845 1 15525743155567533241 59755656 520 18263926544524462748 70251023 43 17912342519171799567 > 480.16 8.23 3.05 1.51 18.51 0.32 -0.11 2.53 2.92 -4.13 -0.83 -0.18 0.08 -0.09 > 1072.527 > 252.9 > 2 5 10 $$$$