657311 -OEChem-10181912393D 56 59 0 1 0 0 0 0 0999 V2000 4.5058 -0.0344 1.0428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3181 0.7359 2.5972 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3112 0.3510 -2.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3786 2.7901 -1.7836 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 0.7706 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0563 -0.2608 0.8031 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2339 -1.0933 -0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2306 -1.2602 0.2192 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8696 0.1690 0.2768 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4574 -0.3363 0.1379 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4209 1.1417 0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 0.0916 0.4483 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0957 1.1049 1.2449 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1043 -2.3280 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5507 -1.7940 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -2.2316 -0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 -0.9046 2.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9904 -0.6065 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0769 -1.5488 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 1.5141 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8581 -0.7003 1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6467 0.6361 -0.9966 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5661 1.5121 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2126 -0.3470 -1.2907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 0.6591 -0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2683 1.9695 -0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2019 -0.5647 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -1.7003 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7024 0.6258 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5205 1.6854 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9482 1.7215 1.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 2.1279 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9094 -2.8009 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9380 -3.0823 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1439 -2.4180 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 -1.8726 -1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 -2.9466 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3816 -2.8417 -1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1828 -1.1293 2.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7113 -1.8468 2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6746 -0.2325 2.9110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6617 -2.3214 -2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5548 -0.9771 -2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 2.1137 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7311 2.0300 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -0.1508 2.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9372 -0.8930 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 -1.6804 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 -0.3581 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9171 2.5391 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9914 1.1457 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1697 1.3622 3.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5841 -0.8403 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2785 1.8292 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 2.4962 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 2.3591 -2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 M END > 657311 > 0.8 > 1 3 2 > 19 1 -0.68 10 0.34 12 0.14 13 0.28 18 -0.28 19 0.14 2 -0.68 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 49 0.4 5 -0.57 52 0.4 53 0.15 56 0.4 > 3.8 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 14 15 rings 6 12 18 20 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 12 16 18 19 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 15 > 000A079F00000001 > 92.7929 > 60.998 > 10319926 262 12902084489147645492 10498660 4 18201158848899625764 10863032 1 18040444307956931394 11578080 2 16299254417825861968 11640471 11 18261117430271341918 11796584 16 13326853310332205029 11961588 58 18341048622242924613 12166972 35 18269832030605349778 12236239 1 18335410271145156634 12553582 1 17560814246139687010 12633257 1 14563097008524472060 12670546 177 17846222188907355932 12788726 201 17274832298405509033 13224815 77 18408045117013500643 13533116 47 10807934868666096005 13544653 18 12463572872042507547 13583140 156 17458063767780015674 14068700 675 17771907126406118406 14223421 5 12180669561387916435 14251764 30 9294197637580448092 14790565 3 17845382046650494649 15196674 1 17917141694263860515 15210252 30 18412824711498392080 15475509 8 15841007602369319233 16752209 62 17845656941198815201 16945 1 18272368706492938098 17980427 23 18194375958174716352 1813 80 17755005407714943866 18186145 218 17095530578004016146 18608769 82 18129373968775654799 19319366 153 18340761572647220119 19862831 5 17632294575409464383 200 152 16200420369824533731 20715895 44 18189046504349452789 21033648 29 14924210642931597964 21069387 34 12967136024878184879 21267235 1 17846498084827154471 22122407 14 17822294518681307725 22182313 1 17557699458737419298 22393880 68 17916583296891461620 23227448 37 18189343539781167077 23559900 14 17489580152494745106 23569914 2 16737999165286843197 2838139 119 17895471535646240524 296302 2 18040155123777473363 3004659 81 18201435810066629774 34797466 226 18114185220675477391 394222 165 18187642535839026770 4340502 62 17168146719843830427 4409770 3 15743326623806119846 474 4 17822576109341871868 484985 159 11882675509229073468 495365 180 16805323279987676986 5104073 3 16805603706686854288 6034566 193 17607829488203980516 633830 44 18260549983165674379 960060 61 18060138730100279733 9709674 26 17273675745649422623 > 505.72 10.37 2.19 1.85 5.92 0.22 0.28 -3.81 -4.57 -1.15 -0.57 -0.96 -0.5 -1.41 > 1088.919 > 276.1 > 2 5 10 $$$$