49795659 -OEChem-04262415373D 39 41 0 0 0 0 0 0 0999 V2000 4.5434 -3.7440 -0.4318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.2193 2.4046 -0.4542 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5523 2.0514 -1.0759 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1270 0.7091 1.1251 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8392 1.6789 -1.1827 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 0.0073 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9429 0.6879 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3327 0.6990 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 1.3342 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7317 0.4295 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5149 0.7745 1.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2602 -1.3667 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5344 1.5352 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 -0.1443 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5353 0.0168 0.5023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3023 2.1714 0.5773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4627 -2.0490 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6002 -1.3573 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 0.3248 -0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5535 -1.4662 1.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6959 -0.5280 -1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3278 -2.3190 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8991 -1.8500 -0.8982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5426 -0.3130 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8728 1.8071 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5747 0.4916 2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -1.9119 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2222 2.8062 -1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5598 0.0017 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4318 0.5401 0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2658 2.7282 -0.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4494 2.4493 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 2.5000 1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -1.8759 0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7759 1.3529 -0.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1123 -1.8439 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1415 -0.1626 -2.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 -3.3484 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5021 -2.5139 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 29 1 0 0 0 0 5 7 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 27 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 49795659 > 0.8 > 1 31 7 16 34 44 14 11 37 43 2 19 12 30 35 36 13 27 18 9 21 8 28 38 24 32 23 41 25 6 15 39 3 45 4 42 5 20 33 40 29 22 10 26 17 > 34 1 -0.18 10 -0.15 11 0.44 12 -0.15 13 0.71 14 -0.14 15 -0.15 16 0.14 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.15 27 0.15 28 0.27 29 0.37 3 0.3 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 5 -0.71 6 0.05 7 0.23 8 -0.14 9 -0.24 > 5 > 7 1 2 acceptor 1 3 donor 1 4 donor 1 5 acceptor 5 3 5 7 9 10 rings 6 14 19 20 21 22 23 rings 6 6 8 12 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7D24B00000001 > 50.443 > 35.522 > 10447042 23 18341610451193894917 10571361 74 18131059468145262471 10670039 82 13768191797496215583 11796584 16 17749103418010865153 11963148 33 18191301582025752522 12107183 9 17768825164462110792 12390115 104 10375862004918391549 12422481 6 17560240215192274143 12596602 18 17346599656023495370 12623949 98 18201449026060801750 12633257 1 15985099756171621399 13533116 47 18343582958190682554 14211702 104 18341338854974956495 14251740 57 18202010889339939686 1454969 45 18261398884227085228 14848160 23 18409163342114361809 14848178 5 18410575093627754803 14848178 96 9367054524366899742 15183329 4 14056993923566993587 15188451 53 18131346410661649971 15880784 105 18272374161080155848 17492 89 18269836420172721898 17857418 61 18411419492450466475 17959699 21 8574425418055368670 18222031 100 17967250901670921964 19377110 9 17346308328302233848 20028762 73 18271804597331610574 20281389 69 9943811084152938399 21197605 99 18341896359057753798 21756936 100 9223226334859382809 22289505 5 10665229250845367090 22393880 68 17604138333596519083 23559900 14 18262793094751435641 23572383 38 18261394493863504747 23845131 108 17765985478927721440 25122255 55 18410014295173504119 3004659 81 17967809483494520357 312425 54 18058736801324766643 314194 84 18341336685899739001 339767 52 18408598188806073779 3472631 163 7853580097759963707 4015057 19 18187935044286384705 439807 62 18196369437397564607 444735 86 18042122051533558178 5104073 3 18060141998570360096 5283173 99 17895463757370906845 559249 180 18412545389132992977 5718773 13 18189610554468883074 5924683 9 18343023255496742465 6431902 208 18411138056598304043 7495541 125 17489583485067659200 7808743 9 9007051349485112741 7970288 3 18268711796024725167 8863177 126 18268716013640230094 > 454.39 16.49 3.09 1.11 7.54 1.92 0.04 10.74 -0.01 -2.45 -0.44 1.2 -0.13 0.16 > 979.803 > 251.4 > 2 5 10 $$$$