59444405 -OEChem-12282220063D 57 59 0 1 0 0 0 0 0999 V2000 -1.5202 -2.0391 0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 -1.1296 0.8931 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 2.4099 0.9937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 2.7025 0.1816 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2621 1.7523 2.0983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 0.2402 0.4133 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6411 -1.2420 0.7192 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9778 -1.7343 0.1401 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6311 0.6784 -1.0331 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1568 -1.3094 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0119 0.2024 -1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8291 0.1302 0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4515 -1.2002 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1296 -3.2532 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5380 2.1691 -1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 1.1124 0.8346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8690 -1.5991 0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 0.7292 0.9023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8330 -0.6159 0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 2.6708 -2.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 3.0043 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2696 -1.0261 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 -0.7380 -0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4829 1.7417 1.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 -1.2324 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 -0.9505 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6909 -1.4736 -1.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7859 0.8693 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6747 -1.3734 1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9041 0.2139 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1558 -1.5950 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 -1.8212 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1631 0.4556 -2.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8150 0.7033 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1319 -3.5702 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3956 -3.7915 -0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0150 -3.5698 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9538 -1.4196 1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1358 -2.6421 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5220 2.3183 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 2.3134 -3.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 3.7649 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2352 4.0797 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0491 2.6465 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7663 -0.5792 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3230 -2.1062 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2088 2.4548 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0661 0.3380 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5650 -1.2189 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 -0.7410 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5222 -2.3100 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2823 0.1284 -1.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7419 -1.4222 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 3.3788 0.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7061 -2.5567 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2088 -1.2602 -2.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2517 -0.9997 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 38 1 0 0 0 0 3 16 1 0 0 0 0 3 47 1 0 0 0 0 4 24 1 0 0 0 0 4 54 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 22 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 59444405 > 0.8 > 1 5 18 6 21 7 19 20 10 9 3 16 4 11 12 15 13 8 14 17 2 > 26 1 -0.36 12 -0.14 13 0.08 15 -0.28 16 0.08 17 -0.15 18 0.09 19 -0.14 2 -0.68 20 0.14 21 -0.3 22 0.14 24 0.63 3 -0.53 38 0.4 39 0.15 4 -0.65 43 0.15 44 0.15 47 0.45 5 -0.57 54 0.5 6 0.14 7 0.28 8 0.28 9 0.14 > 7 > 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 24 anion 4 22 23 25 26 hydrophobe 5 1 6 7 12 13 rings 6 12 13 16 17 18 19 rings 6 6 7 8 9 10 11 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 13 > 038B0CB500000001 > 77.9712 > 61.252 > 10165383 225 18119535340887668861 10670039 82 17894914006030619782 1100329 8 17543328481291219331 11477941 20 17967252018288086388 12166972 35 18260559926737404838 12403259 226 18336814390279742033 12623949 98 17841726393373147871 12954195 1 18410014290793802828 13140716 1 18266441145076890849 13540713 4 18271512178677477000 13690498 29 18408608071399390438 14910302 57 18339637940482356156 15183329 4 17240486863186283878 15324884 4 18047171219454730675 17357779 13 18119222160614658557 20871999 31 18334577906578000802 21267235 1 18342466966927041899 21756936 100 16226342404105303876 221357 26 18411976974894598263 22182313 1 18270100401599930408 22393880 68 18410285887831048770 23536364 44 18270967838954200020 23557571 272 18259704510643330415 23559900 14 18411128165087797712 255183 451 18048603908828982847 2748010 2 18340187666025894504 2838139 119 16371018369460885022 335352 9 18342461418066113331 350125 39 18335986385268123433 4058900 60 17545320775065832105 46194498 28 18339082700522726180 6669772 16 17771061885680048500 7237137 82 18261679186123582566 7808743 9 17751076907991297844 9709674 26 18338498833572326761 > 526.3 12.59 3.3 1.67 22.21 1.18 -0.44 -7.45 -7.19 -3.16 -0.18 1.04 0.68 2.44 > 1119.711 > 294.2 > 2 5 10 $$$$