16234594 -OEChem-05132413173D 55 57 0 1 0 0 0 0 0999 V2000 3.9269 -1.1134 0.3037 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9441 1.2312 -2.8712 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0409 -4.5833 -1.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 -4.1176 0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1294 0.5103 0.2411 N 0 0 3 0 0 0 0 0 0 0 0 0 3.3513 1.3499 -0.1992 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 0.6073 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 0.7993 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6140 0.9892 1.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8863 0.2276 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8376 0.7058 1.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0048 0.8933 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4195 -0.1041 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0513 0.4175 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5228 0.8940 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6605 0.5135 -1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8968 -1.4938 0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2332 1.5238 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8285 0.1775 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8765 1.2976 2.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7930 -0.5630 2.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7146 -2.3905 -0.6801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 -0.0338 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 1.2449 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 -3.7682 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6191 -0.2995 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6423 2.2931 -0.4997 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4961 0.7556 -0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0162 2.0359 -0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8290 -0.2697 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4157 -0.5038 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4787 1.5762 2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8917 0.9343 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4835 1.0511 2.3151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 0.2102 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 1.9006 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1519 0.3687 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -1.4313 1.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5429 -1.9779 1.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8625 2.1617 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3350 2.0890 -1.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5582 1.5290 3.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 2.1726 2.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2687 0.4412 2.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2400 -1.4014 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7771 -0.8584 2.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 -0.4260 3.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -1.9569 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6602 -2.5109 -1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0009 -1.2965 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 3.2970 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1510 2.0814 -3.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5673 0.5715 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7135 2.8442 -0.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2780 -5.4711 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 25 1 0 0 0 0 3 55 1 0 0 0 0 4 25 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 19 2 0 0 0 0 6 24 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 9 2 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 10 18 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 51 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 16234594 > 1 > 14 22 24 27 56 23 51 48 62 38 61 6 8 31 43 12 25 57 45 53 11 59 41 58 21 29 37 26 54 52 32 28 9 19 40 47 16 13 34 1 50 18 60 3 55 49 15 30 4 2 44 17 46 33 20 35 5 39 36 7 42 10 > 38 1 -0.08 10 0.37 11 0.37 12 -0.15 13 -0.09 14 -0.15 15 -0.18 16 -0.15 17 0.14 18 0.28 19 0.33 2 -0.68 20 0.14 22 0.06 23 0.04 24 0.23 25 0.66 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.84 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.5 6 -0.57 7 0.1 8 0.03 9 -0.14 > 9 > 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 25 anion 5 1 6 19 23 24 rings 6 23 24 26 27 28 29 rings 6 7 8 9 12 14 16 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00F7B8620000000E > 83.6419 > 50.876 > 10 15 17386008434061124872 10010297 198 17629778768604833483 10090160 65 18342179938393430835 102385 1 17763184635589426956 10835480 77 17894907391723435573 11135609 187 18412819192543920876 11135926 11 18341334409926008371 11421498 54 17845661335076908059 11545043 162 13326846730827019595 11991303 11 18335144253771991070 12236239 1 17989210330378175224 12977781 61 17386588859102377307 13533116 47 17917152707003054114 13540713 5 17700695048076844081 13631057 29 18130781326685035127 13911987 19 18412259536872841077 13968360 50 18337665326285920710 14767858 380 18060696191154068309 15131766 46 15938968741576099108 15183329 4 17346597482432790356 15849732 13 17967255317086862524 17138139 8 17844221099546837535 17980427 23 13840275783881433955 19304671 126 17100838874842259653 19319366 153 18201152165794123599 21033648 29 17749940163925438092 21033650 10 16843077198536340728 21236236 1 18339927141910566562 21267235 1 16056873676732069661 21365058 27 18130517395858613199 21521721 280 18412833499006137840 22224240 67 18411707599152062043 23522609 53 16629706039867566528 23569917 315 18343309145732222598 23576562 1 17970358220521052596 249057 3 18410296918066668350 3178227 256 18337686285652173840 335352 9 18411424999996232662 3633792 109 18340767040319448828 4058900 60 18336829684700448609 4258327 124 18043548311651692228 5171179 24 17270875383537630386 5486654 2 18272652363476272850 563151 97 18268716021718461849 59755656 520 18412826914953252006 6058803 2 17484527737635364003 6376802 90 17895476909113933587 6669772 16 18342464712312077670 > 573.09 18.7 3.26 1.79 5.56 5.98 -0.15 -12.32 4.44 1.67 0.8 -4.57 -0.49 0.51 > 1205.708 > 324.4 > 2 5 10 $$$$