10472143 -OEChem-04262410563D 50 54 0 1 0 0 0 0 0999 V2000 -2.5736 0.6001 -1.8480 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8536 0.3881 0.0463 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -2.4245 -0.2534 N 0 0 1 0 0 0 0 0 0 0 0 0 5.3471 0.0911 0.4348 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1423 0.9891 -0.2306 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1832 -0.0119 1.3995 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3989 0.9147 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 -0.5501 0.0170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1031 -1.5148 -0.4766 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2995 -1.8256 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7195 0.2013 -0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7901 -0.0299 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3604 -2.0778 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4652 0.3779 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9859 2.3700 -0.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 -1.4726 1.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 0.9135 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4603 -1.0773 0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1660 0.2924 0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1395 -3.7370 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3447 1.0150 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8202 -1.1814 0.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9248 2.3085 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3586 2.4057 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1210 3.0355 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7824 0.3292 -0.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4652 0.3246 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3652 0.4851 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 1.8650 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -0.8239 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3428 -1.5089 -1.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1361 -2.5258 -0.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2193 -1.6327 -1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7241 -2.9912 -0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 -2.3295 1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6704 1.4004 0.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6548 2.3266 -1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 2.9800 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9455 2.8978 -0.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2437 -1.7843 0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -1.6788 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 -2.1197 1.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -4.3703 -0.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9721 -4.2794 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3210 -3.6579 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4648 -2.0343 0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9986 2.8506 -0.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 0.3134 0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2781 2.9766 0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0904 4.1184 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 11 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 4 48 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 18 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 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 10472143 > 0.8 > 2 11 12 1 7 3 4 5 8 6 9 10 > 27 1 -0.57 10 0.27 11 0.57 12 -0.17 13 0.18 14 -0.29 17 0.03 18 -0.18 2 -0.51 20 0.27 21 -0.15 22 -0.3 23 -0.15 24 -0.15 25 -0.15 3 -0.81 36 0.15 4 0.03 46 0.15 47 0.15 48 0.27 49 0.15 5 0.22 50 0.15 6 0.22 8 0.2 9 0.41 > 3.6 > 9 1 1 acceptor 1 3 cation 1 4 cation 1 4 donor 4 2 5 6 7 rings 5 4 18 19 21 22 rings 6 17 19 21 23 24 25 rings 6 3 8 9 10 12 14 rings 6 9 12 13 17 18 19 rings > 25 > 3 > 1 > 0 > 0 > 0 > 1 > 1 > 009FCACF00000002 > 65.6905 > 45.918 > 10411042 1 17619629086163765158 1100329 8 18412539946992918586 11045977 3 18041002825683477371 11370993 144 18187365377209281561 12236239 1 17632854200957893903 12403259 118 18408877456190342665 12633257 1 18411408527841902670 12788726 201 17560536052787782784 12925494 130 18265330617407295345 13140716 1 18338230596053892714 13402501 40 18188484667125052517 13540713 5 18121485007337644318 13583140 156 17386547116335785875 13785724 45 17907580225248680146 14178342 30 17836066146515682816 14341114 176 18187089438155564041 14790565 3 18411702131542779284 14955137 171 18338243665560636214 15081414 286 18342179912987636926 15196674 1 18411416258651296366 15475509 35 16805598127898552362 15475509 8 17915202147515795012 1601671 61 18409448059954846204 17844677 252 18334582338879106089 18785283 64 18187933936163430724 19784866 9 18272091565317356323 20157964 124 18341048507196705309 20715895 44 18268425746490840193 20739085 24 18335714809917230068 21033648 29 18337938056677646248 21033650 10 15122970446490266706 21709351 56 18412257324985438631 22122407 14 18129955498821097889 23184049 59 18409448085529523220 23558518 356 17974565007653534774 23559900 14 18265897943430809147 3178227 256 18336273353682241650 335352 9 18411979157613632782 3459 110 18261118525530538275 350125 39 18269554013040596887 38695281 34 18272928280844963367 474 4 18343582919451846951 5081480 168 17343248249639027766 5104073 3 18336818818776159586 602551 16 16153433877886874393 633830 44 18131355206338025839 7495541 125 17894634755562241744 8272917 22 18271247118738476870 9995097 60 18334574620722518417 > 493.68 12.11 3.26 1.09 6.46 0.79 0.03 -5.84 3.23 -1.69 -0.73 1.45 0.13 0.51 > 1093.412 > 267.2 > 2 5 10 $$$$