176870 -OEChem-04262416123D 52 54 0 0 0 0 0 0 0999 V2000 -2.4158 -1.4991 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7833 0.8252 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3506 -2.6934 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5545 0.9800 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4826 -0.1680 -1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3264 3.2230 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4221 2.1199 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3443 0.8892 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3341 2.0714 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7430 -0.3357 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 0.8282 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3567 -0.3090 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7297 0.9839 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7215 2.0160 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0930 -2.6027 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -0.5763 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 1.7494 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6683 3.1847 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3264 -3.4670 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6535 1.1760 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 -0.1864 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -1.3722 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6545 -0.5924 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8034 -1.7783 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 -1.3882 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 -3.4491 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7846 0.4219 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2422 -0.1932 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7362 0.1422 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1603 -1.2276 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2397 2.9441 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0802 -0.6880 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7595 -2.2443 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -3.1845 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 1.9320 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5546 2.6884 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 4.1154 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6805 -3.8115 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0890 -4.3341 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4614 0.2098 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0950 1.8640 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 0.4223 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -1.6827 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3656 -2.3979 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3873 -1.7128 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2859 -2.8122 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3566 -4.3180 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9351 -3.7699 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6198 -0.5577 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2776 1.0926 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4356 0.2945 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1742 0.4396 4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 19 1 0 0 0 0 3 26 1 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 32 1 0 0 0 0 6 9 1 0 0 0 0 6 18 2 0 0 0 0 7 13 2 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 14 31 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 3 0 0 0 0 29 52 1 0 0 0 0 M END > 176870 > 1 > 2 33 38 31 11 15 35 8 30 34 26 17 40 39 24 9 21 3 10 29 13 7 36 4 22 5 14 23 18 1 20 25 28 19 12 37 16 6 27 32 > 37 1 -0.36 10 0.08 11 0.08 12 -0.15 13 0.41 14 -0.15 15 0.28 16 0.1 17 0.28 18 0.47 19 0.28 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 0.07 24 -0.15 25 -0.15 26 0.28 27 0.28 28 -0.07 29 -0.18 3 -0.56 30 0.15 31 0.15 32 0.4 37 0.15 4 -0.56 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.6 52 0.18 6 -0.62 7 -0.62 9 0.31 > 10 > 11 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 3 5 7 13 cation 3 6 7 18 cation 6 16 21 22 23 24 25 rings 6 6 7 8 9 13 18 rings 6 8 9 10 11 12 14 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0002B2E600000002 > 109.0345 > 56.004 > 10050765 1 18265903634409981085 10319926 262 18341897415355152619 1100329 8 18410580586859225941 11135609 12 18339077193841987016 12035758 1 18341335517911506697 12107183 9 18410301306964043347 13140716 1 18341053003157227613 14866123 147 18335989735686148763 15042514 8 18410300215899931757 15131766 46 15624785411136496104 15537594 2 17894632517921483410 1813 80 17967535628270432548 18603816 31 16588306111714570659 20028762 73 18202569458605911511 21033648 29 17560222700922275914 21267235 1 18340215076997820492 21521239 73 13695593226494534760 21792934 111 18271802363463215817 22122407 14 15697993046696727122 23559900 14 18340486767717355157 23569914 152 12110548262754726986 3004659 81 18114474383490966340 3178227 256 18336283258119562097 335352 9 18411426098732582533 3383291 50 18411139121966439187 3882209 13 17264378412770275454 397830 11 18130503136730142786 50009960 94 17684628202304312418 5104073 3 18340486784702110729 5486654 36 18334299802929227327 > 558.39 18.56 3.67 1.58 0.91 1.25 1.1 7.15 9.51 4.62 0.05 -3.57 0.24 1.11 > 1186.285 > 308.9 > 2 5 10 $$$$