53301238 -OEChem-04232415533D 57 61 0 1 0 0 0 0 0999 V2000 -4.3651 -4.7988 -0.8417 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4862 -0.9629 2.3088 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.2815 2.3341 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1778 1.7765 -2.5623 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5142 4.2638 -0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6358 -0.0923 -1.2703 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 -0.2850 1.0464 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2190 -0.9975 -0.2078 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2196 -1.4068 1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8972 -1.9449 -0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1935 0.9382 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7048 -2.1859 0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7474 0.1306 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0651 1.5405 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 1.0827 -1.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7850 -0.4962 -2.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1528 -2.5862 -1.7787 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7734 -3.0656 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0846 1.5185 1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8529 2.6531 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2371 -3.4649 -1.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0411 -3.7039 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8640 2.6249 1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0764 0.0161 -1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7555 3.1855 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5885 -0.7101 3.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 1.2598 -1.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7839 -0.7519 -0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 -2.0146 3.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 1.7355 -1.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -0.2764 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4760 0.9674 -0.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4020 4.7695 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0754 -1.6258 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6304 -2.0758 2.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0618 -1.0370 2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6646 -0.1170 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8062 -1.5891 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -2.4209 -2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3827 -3.2456 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1796 1.1172 2.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7655 3.1241 -1.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -3.9678 -2.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5289 2.9967 2.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2170 -0.2814 4.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2786 -0.0032 2.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0296 1.8685 -2.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4181 -1.7256 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1536 -1.8576 4.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6623 -2.4667 2.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6191 -2.7359 3.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1519 2.7038 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5345 -0.8747 0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4101 1.3376 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1647 4.0317 0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8561 5.1422 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9262 5.6250 0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 5 25 1 0 0 0 0 5 33 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 18 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 16 24 1 0 0 0 0 16 37 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 22 2 0 0 0 0 18 40 1 0 0 0 0 19 23 2 0 0 0 0 19 41 1 0 0 0 0 20 25 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 1 0 0 0 0 27 47 1 0 0 0 0 28 31 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 M END > 53301238 > 1 > 1 16 13 21 18 20 22 6 17 19 11 7 12 14 15 5 10 2 4 8 9 3 > 43 1 -0.18 10 -0.14 11 -0.14 12 -0.14 13 0.66 14 0.09 15 0.54 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 -0.14 25 0.08 26 0.28 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.36 52 0.15 53 0.15 54 0.15 6 -0.66 7 0.2 8 0.44 9 0.14 > 6.4 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 7 8 9 10 12 rings 6 10 12 17 18 21 22 rings 6 11 14 19 20 23 25 rings 6 24 27 28 30 31 32 rings 6 6 7 8 11 14 15 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 032D4FF600000001 > 104.4114 > 40.903 > 10764073 3 16126999440991751979 10816530 23 18341056233637175004 11115154 58 18119803866954700559 11421498 54 18263926712366550994 11578080 2 17702672196973540216 11582403 64 17898032164539687528 11720765 8 17764870587032075189 12035759 4 17967806188922327511 12156800 1 18270662243129918675 12422481 6 17761825819890479131 12788726 201 18336537313407993371 13004483 165 18127134305832394030 133893 2 16516507963940203882 13911987 19 16681807214509829567 13955234 65 17404036820788343141 14028597 1 17823137980894505323 15219462 58 17839418415639724130 15420108 30 18116436925436178837 15664445 248 17547842414103378136 16090146 7 17829291784614803639 17980427 26 8756967455100495105 1813 80 17910384318747906851 20600515 1 17465924361254168560 20691752 17 17698993304509200478 21304303 282 18340474574547444679 23419403 2 16702024235287930307 376196 1 17754754731658289017 513532 50 16962920950406435119 57527358 35 18412258459584674794 59444896 2 18042105593260408531 6086070 43 18049989293954845127 > 652.54 8.24 5.64 2.93 8.21 2.63 2.03 -0.54 -1.64 -12.54 -0.85 2.65 -1.02 -2.97 > 1438.11 > 353.6 > 2 5 10 $$$$