6538532 -OEChem-03282419363D 40 42 0 0 0 0 0 0 0999 V2000 5.2675 0.4160 -0.6731 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8071 1.7327 0.6192 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0442 -2.6618 -0.5351 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3852 -1.6913 -0.0661 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5241 -0.4297 0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1314 -2.1310 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8507 0.1193 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 0.7397 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 -0.0404 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5615 0.5765 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 1.0270 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9740 0.7096 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2224 -1.7952 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0997 0.4652 1.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.2967 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3358 0.2689 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2739 1.2486 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8841 -0.9616 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5943 0.7060 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6175 1.6236 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2276 -0.5867 0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 0.9120 -2.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6586 -0.0574 1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0309 1.1066 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5994 2.0795 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8637 0.4087 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3451 -3.1133 -0.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5714 1.9767 -0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6555 -1.9484 0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 2.6283 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9783 -1.3034 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1664 0.0321 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0186 1.7792 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5829 1.0829 -2.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0237 -1.0035 0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3815 0.7268 0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6197 -0.1541 2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6819 0.2502 -0.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2967 1.5212 1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2379 1.8589 -0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 17 2 0 0 0 0 9 18 1 0 0 0 0 11 25 1 0 0 0 0 12 22 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 21 2 0 0 0 0 18 29 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 30 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 6538532 > 0.6 > 1 2 > 31 1 -0.28 10 0.62 11 -0.1 12 -0.04 13 0.69 14 -0.15 15 0.62 16 -0.04 17 -0.15 18 -0.15 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.18 23 0.18 24 0.14 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.24 6 -0.49 7 0.03 8 -0.05 9 0.12 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 5 1 8 12 14 16 rings 6 5 6 7 10 13 15 rings 6 9 17 18 19 20 21 rings > 24 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 0063C52400000001 > 80.7997 > 40.598 > 10 15 18334575775804795520 10670039 82 18264787483941984660 11089746 13 17989479744938623017 11646440 116 17988650713451082673 12236239 1 17967250927377123408 12596602 18 16153716452950524145 12616971 3 17676766565241678966 12788726 201 17703512078007608465 12838862 33 18269536313575367705 13140716 1 18197774616491850880 13288520 33 8718826505367186355 13533116 47 17846218796389594198 13685833 64 9295281755886289741 14251764 18 17895191130337412240 14341114 176 15719112465742315580 15131766 46 16300372706364809868 15196674 1 18411700950785455987 15238133 3 18260832613688872268 1601671 61 18408042909458547213 200 152 14764635217799817690 21279426 13 18128259986669381020 21781051 124 18262258688449108555 23402539 116 18272925050744304093 23559900 14 18059304240347342884 23569914 152 16263213208046277101 23569943 247 16843345401061988966 2838139 119 18335128796416476485 293599 30 18341894082787480947 3004659 81 18333456439499368564 335352 9 18413386549239283092 34934 24 18343014501804760186 350125 39 18337954459647905102 3545911 37 18411700972144072585 4072396 5 18411974746312999978 4093350 32 17060064683973479719 4325135 7 17967532359446456629 4340502 62 18413388713565099214 5104073 3 18263650563607379419 5385378 56 18341337674038025507 542803 24 17676489457840571677 5486654 2 18341897389822783989 59755656 215 18342743971143146414 59755656 520 17095520712538341627 6669772 16 17775288231386821030 7226269 152 18131347522900197520 8272917 22 17240762861636054506 > 460.47 15.33 1.87 1.12 2.83 0.97 -0.45 -4.94 2.28 1.35 -0.31 -1.85 -0.29 -0.39 > 1012.965 > 248.4 > 2 5 10 $$$$