70492175 -OEChem-04232415493D 49 51 0 0 0 0 0 0 0999 V2000 -7.7759 -1.3513 1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -2.8935 -0.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8672 -1.9622 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6508 1.2422 -0.1133 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 2.9677 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 2.4934 0.3155 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4428 0.4999 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 0.8324 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5306 -0.0765 0.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4550 1.7780 -1.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3814 0.8754 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -0.4774 -0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6505 -0.4701 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6807 1.6511 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7907 -1.4124 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6963 0.7007 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0058 1.1850 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4500 -0.6695 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1830 3.3136 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0492 0.2636 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5115 -1.5680 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8123 -1.1006 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 -3.2862 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2827 -2.5353 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8827 1.4373 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2400 1.2924 -2.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -0.0932 -1.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -1.0375 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0918 -0.2724 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8353 1.9029 -2.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8425 2.7671 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7666 1.7833 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 0.3837 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 -0.1885 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1680 -1.4913 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2481 -0.7635 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0505 0.5431 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2552 -1.1217 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4344 -2.4445 -0.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 -0.9903 -0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 4.3664 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0748 0.6116 0.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4891 -1.9612 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -3.0785 0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4475 -2.8485 -1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8928 -4.3724 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1258 -3.2030 0.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 -3.1188 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6095 -1.7540 1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 43 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 5 14 2 0 0 0 0 5 19 1 0 0 0 0 6 17 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 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 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 M END > 70492175 > 0.8 > 1 20 40 31 37 24 12 15 5 47 23 36 25 51 33 54 49 30 32 14 38 21 27 9 26 53 22 44 18 48 6 42 10 29 17 28 43 45 7 41 11 19 35 4 34 50 39 16 8 46 3 13 52 2 > 22 1 -0.68 10 0.37 11 0.37 14 0.41 15 0.28 17 0.31 18 -0.15 19 0.47 2 -0.36 20 -0.15 21 0.08 22 0.08 23 0.28 24 0.28 3 -0.36 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.4 5 -0.62 6 -0.62 > 7.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 4 5 14 cation 3 5 6 19 cation 6 16 17 18 20 21 22 rings 6 4 7 8 9 10 11 rings 6 5 6 14 16 17 19 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0433A00F00000001 > 94.2662 > 45.851 > 10411042 1 18339362942886033474 12035758 1 18269251574649852786 12107183 9 18055364544161655361 12166972 35 17968100776809012502 12236239 1 17418097662846244209 12553582 1 18124607383720309590 12596602 18 16845011325093227035 12616971 3 17917988399963909005 12730499 353 18265337381294438513 13140716 1 18342165688140627914 13402501 40 18261114084434309003 13533116 47 18342460391453125593 13782708 43 17967529052284903947 13955234 65 18269549614546024712 14178342 30 17985828121189633832 14790565 3 17183069579007955836 15483637 11 17978790435161120671 15927050 60 17982448501913954844 17980427 23 13182434686858796089 20028762 73 18131628984771168390 20645477 70 18335417997554003761 21033650 10 16153982431811857765 21049683 271 18334583460235102324 21197605 99 18124038085969768519 21267235 1 18342181038074091094 21285901 2 17894628171662324501 21344244 78 17703787015965103361 21623969 137 18409735097178371643 221490 88 18337666421766104532 23557571 272 17603579738639943173 23559900 14 18336536166673038605 239999 70 17895190069079953449 33382 64 18411703201442985513 33824 294 18411134774958089560 3421961 26 18411698798584906009 397830 11 11095596858453472733 4340502 62 18129378374720822265 46194498 28 17822290227438819157 463206 1 18341327898703171599 465052 167 18412829083558250223 5104073 3 18272930501401155881 5309563 4 18339079293822317270 5718773 13 18187640246094359458 58260988 393 16415484809204147922 7399639 24 18263628714502933685 7970288 3 18267018362901664922 8863177 126 18261115214084509043 9709674 26 18333730251690134945 > 461.36 13.35 3.58 1.01 23.52 0.09 -0.07 10.06 3.32 -4.43 0.02 0.65 0 0.66 > 973.588 > 257.4 > 2 5 10 $$$$