5143533 -OEChem-04262420473D 45 48 0 0 0 0 0 0 0999 V2000 3.4312 0.0073 -2.3186 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0737 -3.8242 0.9815 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6254 -0.3009 -0.6264 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1241 1.2235 -0.9226 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1835 -1.2895 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9214 -0.7463 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6048 -2.3817 0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -2.0367 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5580 -0.9778 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9692 0.2486 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1389 0.9392 -1.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 0.0145 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 0.5908 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1376 -3.6248 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 0.8754 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 1.1667 0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 0.3372 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2721 1.4892 0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1107 -4.7786 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6058 0.6596 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1162 1.2358 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4615 0.9316 1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 1.5723 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8183 2.1062 2.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2031 1.7337 1.9838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6477 2.3742 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 2.4549 1.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 -2.6577 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -1.7090 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8411 1.6870 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2615 1.3647 1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 -0.1108 -2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -4.4590 1.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5921 -5.0847 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5619 -5.6314 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 0.4619 -2.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1737 1.4808 -0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 0.3884 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2014 1.5280 -1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0737 2.7508 2.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6905 2.7320 1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1156 1.3256 2.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9296 1.7973 3.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4990 2.9361 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 3.0795 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 18 2 0 0 0 0 16 31 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 2 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 38 1 0 0 0 0 23 26 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 5143533 > 0.8 > 1 15 8 9 2 6 16 10 4 7 14 12 5 3 13 11 > 39 1 -0.57 10 0.14 11 0.4 12 0.57 13 0.03 14 0.6 15 0.09 16 -0.15 17 -0.15 18 -0.14 19 0.06 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 0.29 30 0.06 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 43 0.15 44 0.15 45 0.15 5 -0.2 6 -0.24 7 -0.09 8 -0.15 9 -0.11 > 4 > 7 1 1 acceptor 1 2 acceptor 3 3 4 11 cation 5 3 5 6 7 8 rings 6 13 16 17 18 20 21 rings 6 15 22 23 25 26 27 rings 6 3 4 5 9 10 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 004E7BED00000001 > 84.3137 > 35.628 > 10074138 170 17898836105361217394 10319926 262 15719950224983502117 10622 236 11676033457256209785 10692045 39 18338784634140436642 11070050 100 18410295787240186307 11112241 14 18409733950511651425 11331351 85 17264686911205983938 12236239 1 18130227048354675013 12390115 104 18339647844444851554 12422481 6 17458333118085031558 12596602 18 18131637751732192609 12623949 98 12324243854278205616 12633257 1 18189598609985380484 12788726 201 17465675889080739682 13140716 1 18334013865429301010 13540713 4 18268731552837350958 13583140 156 15719941544511608572 13631057 29 18269264842020698943 13726171 33 17975434708698988068 13955234 65 18191026699026749843 14211702 104 11459009588686498657 14508225 48 10303818683014668482 14528608 73 17489866050823923653 14565420 104 18410859832779448625 146900 427 18341056203424373161 14739800 52 17845355700851290953 14849402 71 18339645530185349594 15142526 21 18272079556378112169 15475509 84 17476085626980422609 17913733 40 18334864887708151147 17980427 26 18270104739416971622 19784866 34 18410855451891746071 1979834 28 17968385554494033565 20511986 3 18130494250902210885 20567600 254 18411408531931446892 21033648 29 18338807813635626320 21049683 118 18265871709801876706 21796203 349 17616274493599353547 22149856 69 18115609062833194665 23536364 44 11095618744921218723 23559900 14 17749964236462498119 23569917 315 18335697264897354042 23845131 108 18335136509903719395 23929065 36 17909813672276388226 24180151 40 17973415953199010722 249999 5 18263076630605579723 25222932 49 15503814946513610881 2838139 119 17632572786216792256 3178227 256 18189906305568609002 34797466 226 16487260993085597373 350125 39 18262519165947205542 376196 1 18131069355164277582 427121 178 18409166610900920100 4340502 62 18408884036085677127 474 4 18341611546527067493 5104073 3 18408043996459872003 543368 44 18060416924539952373 56616090 13 17703783764869979688 57091435 61 18131063848758176688 58807428 26 18260822705078124698 59755656 520 18336819875353970702 633830 44 18202003200778429789 6679774 75 17458064838124353954 7808743 9 18190463955774954068 7970288 3 9511466623421691028 9658208 31 18338536212704657774 > 533.95 13.67 4.1 1.68 8.77 6.48 0.2 -16.04 2.35 -2.66 2.61 0.03 -0.66 -0.01 > 1191.324 > 285.2 > 2 5 10 $$$$