13011408 -OEChem-03282404263D 54 53 0 0 0 0 0 0 0999 V2000 7.2438 0.3284 -0.6585 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -0.1564 1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1503 -1.5706 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4422 -1.3743 0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0942 -2.3907 0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 1.9226 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.3600 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5251 -0.6197 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 1.9525 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 1.3590 -0.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8105 -2.6942 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 0.7880 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4879 2.4841 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6695 0.8265 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2198 -3.5599 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8401 1.7249 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7267 2.4473 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 0.7868 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4531 -3.8707 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1374 0.2564 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7120 -0.6036 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3866 -2.0763 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8429 -2.3555 0.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2198 -0.8479 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 -3.3435 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8271 -1.8633 1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 2.9375 -0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1945 1.3077 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9826 0.3378 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 1.9612 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4239 -0.5581 0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8056 -1.2134 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0555 2.5759 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.9403 0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2904 0.7391 -1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.3772 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3395 -1.7440 -0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0849 -3.1921 -1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9916 1.2045 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3225 0.7258 -1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3101 3.5260 -0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6205 1.9282 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4503 -0.1828 0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 1.4521 1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2500 -4.5038 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5302 -3.0521 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6389 1.8410 1.1029 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.7034 3.0866 1.4510 H 1 0 0 0 0 0 0 0 0 0 0 0 4.7734 0.1451 -1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1730 1.8000 -0.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9701 -2.9499 -0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1520 -4.4899 0.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1825 -4.4129 -1.3546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0434 0.0024 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M ISO 2 47 2 48 2 M END > 13011408 > 1.4 > 1 17 68 39 4 35 2 30 83 41 74 29 71 63 49 76 89 33 44 52 78 7 69 45 40 77 70 79 37 6 51 28 9 86 88 43 19 5 60 87 18 53 3 20 36 10 58 81 22 62 31 26 38 64 16 72 57 8 75 61 65 32 27 14 55 34 84 82 47 21 67 12 73 50 11 66 15 56 25 24 85 54 48 23 59 80 46 13 42 > 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 0 > 1 > 0 > 2 > 1 > 1 > 00C689D000000001 > 0.3555 > 20.354 > 10939801 23 18264205993131333872 11200772 71 17972900312905648404 11513181 2 18058729096576158679 13402501 40 18413673521420763246 14251740 79 18343305889887535969 14251757 5 17976274743443601644 14466204 15 18411700993186262400 14647877 51 18196376909706723006 15183329 4 18333730230246674216 16719943 64 18408885169925804018 20609170 92 18043242454214117013 20721686 56 18336271163460215915 21236236 1 18411983571969847456 23559900 14 18269267036126962521 338550 245 18335145284748167198 373842 8 18336821971177341442 5085150 59 18341322336820639650 559249 180 18334574637971030873 59755656 215 18412829071179880454 6138700 20 18339078294055156679 6437827 68 18410856555761703106 > 399.85 15.31 4.41 0.86 20.96 4.45 -0.04 -4.69 0.16 -2.29 -0.04 0.25 -0.03 -0.25 > 732.772 > 252.5 > 2 5 10 $$$$