62964869 -OEChem-05102404413D 39 40 0 1 0 0 0 0 0999 V2000 -3.5268 -1.8690 -0.3886 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0882 -0.9393 1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 2.0843 -1.0695 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4672 -0.0915 -1.1120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4368 -1.5201 -0.4127 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 0.0361 0.2108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4722 0.3562 1.0155 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5587 -0.2810 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3609 1.4638 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3018 -0.9354 0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2986 -0.6963 1.7629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7985 -2.1878 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9718 -1.2512 -0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.5053 -1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3417 1.0351 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1864 -0.2865 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1572 0.6035 0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5188 0.1369 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4753 1.9649 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 1.4894 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7996 2.3932 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8391 0.8536 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 -1.0340 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 0.5106 -0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7195 2.2402 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9422 1.9239 1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9251 -1.2850 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -1.3953 2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9524 -0.2209 2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 -2.5680 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9523 -3.0525 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1624 -1.0861 -2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5809 -0.9283 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8521 -2.5387 -2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3102 -0.5631 -0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6965 2.6795 0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8314 1.8380 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0423 3.4415 0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7437 1.8189 -1.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 39 1 0 0 0 0 4 15 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 13 2 0 0 0 0 6 17 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 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 15 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 M END > 62964869 > 1.2 > 1 10 64 24 31 26 18 38 60 58 25 12 63 21 11 76 51 47 14 45 62 36 48 75 43 23 71 70 66 79 20 44 34 74 29 72 39 68 41 80 54 67 53 7 9 55 28 52 3 6 77 56 27 19 33 73 8 46 22 5 13 2 42 61 35 17 40 32 78 30 49 59 69 15 57 4 16 81 50 65 37 > 24 1 -0.08 10 0.57 12 0.48 13 0.2 14 0.3 15 0.66 16 0.04 17 0.23 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.65 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 -0.57 5 -0.66 6 -0.57 8 0.06 9 0.06 > 7 > 8 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 3 3 4 15 anion 5 1 6 13 16 17 rings 6 16 17 18 19 20 21 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 03C0C48500000001 > 39.7708 > 40.727 > 10378564 45 17988647363845745390 10411042 1 17691123060692419887 10498660 4 18201717332124255697 10591671 39 18341050800403208375 10670039 82 18271813376254981632 10730089 173 18412546526566402192 10803635 8 11240005529664847385 11056379 131 18268992162557099239 11796584 16 9222969053137655086 12107183 9 18191292789710096906 12236239 1 18040431100900802011 12390115 104 18202291277779179417 12403259 415 17703507800193748906 12596602 18 17385722500137630681 12892183 10 15864342489899789191 14251751 18 8862940567549862893 14251752 14 18272374170672267006 14251764 30 11887369457738537789 14341114 328 18113332011703892240 14739800 52 18194665168224452120 14840074 17 17748832924891581884 15163728 17 18341623585225173383 15183329 4 18272099266858349670 15238133 3 18410001153364544712 15575132 122 18187080616329980037 15961568 22 18408325458272437181 17834072 32 18412262847981305473 17980427 23 18186804712226019767 19784866 140 14908181941179255299 20374829 77 9079112263511563835 20621476 91 8214139612703235180 21065198 48 18186513323826732850 21637258 2 11023827245149428304 22061861 79 15770059436505987908 221357 26 16774076254584941513 23227448 37 18272362105787366165 23253445 4 14706928445121904494 23557571 272 18201165441964978415 23559900 14 17915453896233461726 245318 6 17605572147692767820 270888 7 18336264557378443277 2838139 119 18343291570208211776 3472631 163 18408324388788072349 34797466 226 17489306450860434712 38570 142 17967544467275612682 439807 62 11383534725541764901 474 4 17821731658235591672 5104073 3 17095516357773351896 56616090 163 18202569457962488607 59682541 35 18261122902671542225 59682541 52 16056598694833248621 633830 44 18260544515925819498 7062679 6 18409166618968823141 76465 3 10375874073860701058 7808743 9 18411134732203459121 7970288 3 10015565204503280093 9981440 41 18410568462615605483 > 408.45 14.9 2.38 1.25 6.45 0.36 0.07 10.08 -2.12 -1.49 -0.32 1.86 -0.29 -1 > 837.03 > 237.4 > 2 5 10 $$$$