71305071 -OEChem-03192407253D 50 53 0 1 0 0 0 0 0999 V2000 -5.5145 0.9885 2.7385 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 -5.6227 -0.2104 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8545 0.4605 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1836 3.9390 -0.8251 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 2.3815 -1.4363 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 1.0340 -1.2632 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1219 0.0165 -0.9673 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5001 1.7024 -0.0248 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7354 2.7904 -0.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1381 1.0235 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -1.4034 -0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8648 1.4790 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1906 3.3306 -2.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7014 0.5105 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2386 0.1899 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 1.8471 0.8721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7363 -1.8519 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4802 -2.2600 -1.8733 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 0.1799 0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 1.8372 1.7966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1961 -3.1570 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9400 -3.5652 -1.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5442 0.9773 1.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6341 -0.8550 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2271 1.0036 1.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -4.0136 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3197 0.0785 1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4094 -1.7538 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 -1.2870 1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4270 0.7691 -2.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8164 -0.0030 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6546 2.1111 0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4044 2.4300 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7566 1.1052 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 2.9068 -3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6652 4.2839 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1586 3.5100 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -0.4529 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2379 2.4995 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 -1.2036 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 -1.9214 -2.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1343 -0.4745 0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0684 2.4818 2.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -3.4925 1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0153 -4.2212 -2.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6038 2.0387 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9876 -1.2338 -0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9756 0.4418 2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3576 -2.8170 0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8560 -1.9869 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 30 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 20 2 0 0 0 0 16 39 1 0 0 0 0 17 21 1 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 25 2 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 1 0 0 0 0 23 46 1 0 0 0 0 24 28 2 0 0 0 0 24 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 71305071 > 0.8 > 1 8 3 7 2 5 4 6 > 42 1 -0.18 10 -0.14 11 -0.14 12 0.14 13 0.3 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.56 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 6 0.44 7 0.42 8 0.34 9 0.57 > 5 > 6 1 3 acceptor 1 4 acceptor 6 10 15 16 19 20 25 rings 6 11 17 18 21 22 26 rings 6 14 23 24 27 28 29 rings 6 3 5 6 7 8 9 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 0440076F00000001 > 84.302 > 30.449 > 1100329 8 18266734860852611399 11552529 35 18056745745197611914 11578080 2 17558262400142844752 11763715 3 14636871863378087204 12422481 6 18265343802402304753 12553582 1 18335413574391745428 12633257 1 18411982472790535608 12788726 201 17766007481195651111 13140716 1 18194673998344792036 13692114 37 18130238129191470031 14178342 30 18124583439394036448 15420108 30 18128248979243188119 15475509 84 17908992346134126259 15815584 197 18194410983332328701 16110190 28 18409730682004518048 16728300 4 17533480249571289347 17818456 19 18127137596057118307 17974551 9 17560223855835819536 19319366 153 16391270646819515391 19591789 44 18265044739523902294 20028762 73 18272654550121795687 20197701 30 18200306624367075515 20739085 24 18194425310789787797 20771845 38 18122889946273693274 21344244 78 17478886546720980659 21421861 104 17760096502484737710 22956985 138 17758411672846284107 3380486 145 17970326300013300700 345986 75 17692532634007787259 5104073 3 18197755865714299882 57527295 17 16975595029656071823 58807428 26 18271815562176518227 6376802 137 17558814329722438855 7097593 13 18264210394887321132 79837 15 18272377468601171051 > 583.83 9.25 5.58 2.07 6.69 7.09 -0.39 -1.87 -8.98 -3.37 2.4 -1.26 -0.88 -1.63 > 1251.86 > 322.7 > 2 5 10 $$$$