52185169 -OEChem-04182419183D 48 50 0 0 0 0 0 0 0999 V2000 -6.1362 -2.8251 0.3764 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7139 4.0979 0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8970 1.6991 0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6331 -2.6841 -0.0777 O 0 5 0 0 0 0 0 0 0 0 0 0 4.8369 -3.8842 0.3126 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 -0.8812 -0.3377 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8043 1.8057 0.4142 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6754 -4.5039 -0.2064 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3939 -2.7814 0.0935 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.2364 1.7188 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4396 -0.7923 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7532 0.1484 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6131 0.5982 1.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9405 1.5437 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1683 -2.2712 -0.9107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1062 -3.1952 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 3.0065 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3138 2.9235 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2580 3.8917 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 1.8876 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 3.2189 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0330 0.7001 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4123 0.7835 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4358 -0.5369 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -0.3701 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -1.6907 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 -1.6073 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -0.6714 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5680 2.6699 1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3902 -1.0205 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 -1.5502 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3694 0.0289 -2.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7064 -0.0626 -1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0162 0.6736 2.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 0.7248 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0143 1.7279 -0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5840 2.2879 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 -2.6200 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5095 -2.2163 -1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 0.9482 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2098 -5.2371 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8229 -4.7887 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0781 4.9508 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4679 3.6654 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 1.7325 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3647 -0.6427 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2660 -0.2674 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -2.6374 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 8 16 1 0 0 0 0 8 41 1 0 0 0 0 8 42 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 M CHG 3 4 -1 6 1 9 1 M END > 52185169 > 1 > 1 29 11 16 39 6 66 42 22 21 25 10 54 7 9 60 15 51 24 12 41 40 2 32 8 46 44 36 67 17 3 5 14 50 48 27 4 43 35 34 38 63 58 30 23 18 37 65 55 19 26 52 47 31 64 20 53 61 45 59 33 13 49 57 28 56 62 > 35 1 -0.57 10 0.3 11 0.5 12 0.5 15 0.56 16 0.57 17 0.71 18 0.05 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.13 28 0.45 3 -0.28 4 -0.52 40 0.37 41 0.37 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.52 6 -0.96 7 -0.73 8 -0.8 9 0.91 > 8.2 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 5 3 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 6 10 11 12 13 14 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 031C485100000001 > 51.6714 > 66.054 > 10622 236 17914604193542566383 10928967 22 18195549170755658375 11069576 57 18119530096421059285 11197282 1 18338234972235755183 11315621 136 18335700606634215164 11409948 35 18122903395014269159 11409948 41 17622989611270426511 11963148 33 18335977611172703314 12107183 9 18270134478456123505 12174731 88 18121495756865722666 12422481 6 17202198509236042702 12559416 138 18272077327712735254 13989917 61 17760369186149385515 14117953 113 18270680849466114253 14168556 18 18411976976202646096 14429380 30 18409450293185411594 14866123 147 18269558248295296777 14904385 45 18261958543993530163 15320467 1 17834113421943575199 15352361 1 18337954493770442048 15728490 83 18410296882911124547 15803439 3 16958135416029792493 17492 89 18339077198258130477 17909252 39 18267584783045425112 19246450 95 17983315741964253729 19301676 85 18265606577571852839 20775530 9 18200307848633033077 21133410 171 17611977765129287723 23559900 14 18339348734813049585 23569914 152 18053345952746050503 24893989 43 17051906603468624655 3246872 21 18264487287224130706 325973 47 18337675333465132146 3383291 50 18195807358979333497 4280585 95 18263634096301975752 437795 96 17768252310314975342 44062 13 18335414660923603597 4616759 239 17698706031790208992 46194498 28 17243850466349438613 463206 1 18337677407938805440 484985 159 18265329513325672749 5104073 3 18060703904878656185 56633871 153 18340779143674114369 6431902 208 18408886200902285466 7970288 3 18410854360648546330 88748 71 18338236067752595869 > 506.38 14.73 6.07 0.9 2.03 1.27 -0.05 19.55 0.52 -0.66 0.19 -1.04 -0.05 -0.92 > 1078.699 > 280.5 > 2 5 10 $$$$