70483559 -OEChem-04192418193D 51 54 0 0 0 0 0 0 0999 V2000 -5.7063 2.3501 0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8395 -0.0933 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7787 -0.4604 -0.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6338 -0.1361 0.1323 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3466 0.4741 0.1599 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 -1.8381 -0.4495 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6184 0.9028 -0.6118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -3.2196 -0.8670 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7235 0.3029 0.3961 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6812 -1.5784 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 0.8276 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0009 -1.4155 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.9735 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6025 -0.6172 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0149 0.0207 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 0.3291 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6890 -0.7458 1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2673 -0.9003 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -1.9486 -0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5292 1.4020 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6640 -1.0402 -0.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9543 0.9920 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0556 -0.5608 1.1887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9192 1.2707 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4875 0.0485 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6568 1.9580 -1.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0488 3.1910 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5152 -0.4888 1.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 -1.6301 -1.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2448 -2.5358 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 0.9068 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7702 1.6670 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 -1.4701 1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 -2.2570 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7122 0.9985 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 1.9309 0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -1.4431 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1018 2.3666 0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1351 -1.9805 -0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6698 -1.1154 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7607 -3.5324 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -3.9341 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4089 2.5201 -0.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9541 2.6741 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 1.4180 -2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 4.0007 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6069 2.6292 -1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1484 3.6269 -0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5849 -0.5521 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3621 0.2504 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1659 -1.4723 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 14 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 19 2 0 0 0 0 7 15 2 0 0 0 0 7 22 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 22 2 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 70483559 > 0.8 > 2 13 29 20 41 44 27 26 21 46 25 6 4 38 40 36 14 10 39 15 18 37 24 16 9 1 5 32 3 17 11 31 33 34 19 35 42 12 45 30 7 28 22 8 23 43 > 33 1 -0.36 10 0.37 11 0.37 12 0.37 13 0.37 14 0.72 15 0.41 16 0.31 17 -0.15 19 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.48 23 0.16 24 0.08 25 0.08 26 0.14 27 0.28 28 0.28 3 -0.84 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.4 42 0.4 5 -0.62 6 -0.62 7 -0.62 8 -0.9 9 -0.62 > 5.2 > 10 1 1 acceptor 1 2 acceptor 1 8 donor 3 4 7 15 cation 3 7 9 22 cation 4 3 5 6 14 cation 6 16 18 20 21 24 25 rings 6 3 4 10 11 12 13 rings 6 5 6 14 16 18 19 rings 6 7 9 15 17 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 04337E6700000002 > 130.5367 > 50.923 > 10 15 18335143106746223339 10299344 5 18333167280599259914 10411042 1 17909262822243339671 10554248 39 18265882584706692174 106641 1 17822297911804925307 10906281 52 18261684726900776802 11315181 36 18040718078558735465 11408170 253 18343313552036573232 11524674 6 17060337448208122335 11719270 70 18059572460981586342 11991303 11 16200145556226478116 12236239 1 18260828207163118466 13167372 99 18334293146146656428 13673619 4 12252192861298959079 14251764 18 18334575754345620396 14849402 71 18041568052138922940 14933364 13 18413389852200917880 15021287 119 17749111101734134261 15131766 46 16300940063065583159 15183329 4 18342177778088353240 15198563 99 16056333743308208072 15419008 47 16702299053160408760 15461852 350 18060411435544939789 1577012 14 18407759244670618036 16989713 51 17559668641335263631 18608769 82 18340488967294706595 19611394 137 18042700570958828699 20281389 69 18410008845113193480 21033648 29 17346015880069314754 21781055 127 17344938319766206729 22224240 67 15864069888288492002 23081809 10 18261386789430393622 23522609 53 18041858280522454308 23559900 14 17988916820797307728 2838139 119 18271517663186988429 335352 9 18343299301940278351 3411729 13 18338797806436322382 34797466 226 17346604110284577112 350125 39 18411698815622019053 3545911 37 18273495675799079931 397830 11 14707789431894764636 4073 2 18040721402573772962 44555599 121 18333736840539791084 445580 37 18202291298848203984 5265222 85 18200031892884768902 5758199 1 18040716983183728650 59755656 520 17530679944148743427 6327066 14 18266171743807344789 6328613 192 18408323306820570132 7226269 152 17989487407450462249 > 529.62 23.36 2.43 0.93 17.78 0.39 0.04 9.97 1.86 -3.19 -0.68 0.73 -0.02 -1.76 > 1150.093 > 287.4 > 2 5 10 $$$$