2812819 -OEChem-05201308393D 52 55 0 0 0 0 0 0 0999 V2000 -7.2342 -3.5629 -0.0530 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 3.9574 -0.9848 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6292 -2.8865 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4067 0.4766 0.1445 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3813 2.4360 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7950 0.9802 0.3503 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8646 1.7192 1.4707 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 1.2552 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2616 0.3458 1.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 2.6093 -0.7473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6618 1.7187 1.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3690 -0.5388 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 2.9680 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0688 2.2962 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7332 1.2889 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 -1.8870 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -0.2594 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8031 2.5235 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4578 0.6053 -1.7291 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -2.8990 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6782 -1.2713 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7618 0.0056 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3136 -2.5912 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 -0.3091 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 -0.6372 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0629 -1.2839 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3431 -1.6118 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6864 -1.9352 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2265 -3.5125 0.4996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2740 3.1319 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2649 3.2392 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 2.3298 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7622 1.6160 1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0997 1.4304 -1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4994 0.6868 -1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4995 -0.2965 0.5980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5673 -0.1086 2.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0079 -2.1677 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0310 0.7638 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 3.2383 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 0.7173 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9878 1.0709 -2.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6145 -0.4764 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7066 -3.9272 0.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7091 -1.0318 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7592 0.2365 -2.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1217 -0.4147 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3470 -1.5129 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7856 -2.0802 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7829 -2.7930 1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9524 -4.2403 0.1222 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4889 -4.0712 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 1 0 0 0 0 6 22 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 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 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 17 21 2 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 24 26 1 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 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 M END > 2812819 > 0.8 > 7 3 14 6 20 15 23 5 10 8 9 19 18 16 13 4 11 17 12 1 21 2 22 > 38 1 -0.19 10 0.3 11 0.3 12 0.1 13 0.72 14 -0.09 15 -0.33 16 -0.15 17 -0.15 18 0.14 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 -0.02 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 38 0.15 39 0.15 4 -0.84 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 6 0.59 7 -0.71 8 0.37 9 0.37 > 6.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 7 acceptor 5 6 7 14 15 18 rings 6 12 16 17 20 21 23 rings 6 22 24 25 26 27 28 rings 6 4 5 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 002AEB9300000007 > 115.2923 > 40.598 > 10042902 136 18408608037224040640 10050765 1 18410575084685392685 10319688 140 18192717966853283492 10981352 41 17988359368581652711 11463208 1 17697889064650719822 117089 54 18410863148220731926 11796584 16 18192992617564505244 11828532 37 18188780586098242235 11963148 33 18124591140027935230 12107183 9 18340781386196325369 12166972 35 18040438819183756871 12422481 6 17417815058445609671 12623949 98 18130514114766940436 12633257 1 15626221368315461077 12975358 362 10375601463961389779 12988421 55 11743548826587646888 13383661 66 17987812799992726790 1361 4 18193557998548823115 13690498 29 18041001682948123484 13782708 43 18341609356678951871 14068700 675 18260268521031745788 14251740 57 18341046431962461137 14251764 30 18410292472037272566 14251764 75 9799699190185240375 14420673 8 18410014321755418091 14866123 147 18340211783232943913 14931854 50 17676202442419736419 15152005 1 18413108372434790935 15510800 12 18341600512718887982 15803439 3 16739995594597133741 16120349 21 18340212895476219897 16126227 98 9079105675010938231 17138139 8 18040997289966473026 17492 89 18411698824507937465 19053607 189 8430324493402990118 1979834 28 16916802815472839735 20028762 73 18201721764388703982 20775438 99 17757826002620985355 208703 8 18409442587708426218 21130935 74 18126005108467042131 21223535 225 14996561733860223430 21302155 148 10303803298436331338 21307412 95 18335973165617580981 21585480 29 17486468658931615982 21682296 61 18411420657278303219 229767 8 18117567438586699827 23379529 103 18263363754006979835 23522609 53 18050324493680487197 23559900 14 18336825407335358953 23569914 152 12037105216301061298 23569943 247 18410578401444494963 270888 7 9151173146998691787 2748736 6 9511464390249122027 2838139 119 8070031034239487713 3004659 81 18113898303452995565 316301 35 18412543232294545448 32027 91 18340481270691621709 3862424 121 17532953794773042611 392239 28 15266763452290131170 393628 194 9655281636380949075 439807 62 18335986393388715438 44062 13 18334855000846559165 463206 1 18259987106379691411 465052 167 18201721764788779540 4756326 101 15050618059821021009 484985 159 18267869372206286617 5104073 3 17775008989777052489 5223283 242 12545975685904622667 56633871 153 18201715210816827463 5718773 13 18411697681814391695 59682541 52 14851874846935097466 636775 8 18057331592313415382 6712543 237 16200434671944830663 7808743 9 9511454507429056269 7970288 3 18409729555995462859 8863177 126 18412824698507254604 9980921 52 17701236257022735479 > 557.87 18.59 4.59 1.3 1.56 0.33 -0.05 27.73 -0.61 0.8 0.04 -1.18 -0.43 0.67 > 1211.437 > 307.2 > 2 5 10 $$$$