10765602 -OEChem-05102422153D 47 50 0 0 0 0 0 0 0999 V2000 3.2357 -1.7637 -0.6996 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.1348 0.3800 0.2403 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -0.0532 -0.0269 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 0.5061 0.3396 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.8716 1.1408 0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3064 -1.1817 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2559 1.5005 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6679 -0.6981 -0.5699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 -0.2897 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0946 0.6440 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4592 -1.4682 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2145 -0.7647 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 0.0265 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5799 -0.3122 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7198 0.4089 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0843 -1.7032 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8331 -1.2432 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 -1.0098 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 -0.0551 -0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 1.8083 0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 0.6917 0.6799 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 -1.8989 -0.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1537 0.0414 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2187 -1.2330 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1780 2.8406 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1901 3.6858 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9285 0.9209 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2092 2.0033 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4119 -1.6118 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9468 -1.9626 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6815 2.3156 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2113 1.8370 -0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6258 -0.3749 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3984 -1.5105 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4678 1.5581 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1052 -2.2161 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0870 1.1570 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7087 -2.6220 0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5061 -2.0467 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8784 0.9838 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 1.7873 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 2.0631 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 1.6863 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1203 -2.8905 -0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0683 0.5369 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1844 -1.7186 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2010 4.4352 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 13 1 0 0 0 0 4 14 2 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 16 2 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 21 2 0 0 0 0 14 19 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 22 2 0 0 0 0 18 19 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 3 0 0 0 0 26 47 1 0 0 0 0 M CHG 1 4 1 M END > 10765602 > 0.8 > 1 11 14 12 9 15 17 10 2 16 5 6 4 13 7 3 8 > 37 1 -0.08 10 -0.15 11 -0.15 12 0.03 13 0.33 14 0.33 15 -0.15 16 -0.15 17 0.04 18 -0.18 19 -0.11 2 -0.56 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.2 26 -0.18 3 -0.84 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.18 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.18 5 0.37 6 0.37 7 0.28 8 0.28 9 0.1 > 5.2 > 7 1 2 acceptor 1 26 hydrophobe 1 3 cation 5 1 4 13 14 17 rings 6 13 17 21 22 23 24 rings 6 2 3 5 6 7 8 rings 6 9 10 11 12 15 16 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00A4452200000001 > 83.0036 > 35.594 > 10050765 1 18192152822081656015 10162869 55 18200582692380887599 10411042 1 18126005959065888142 11315181 36 17918275338740426155 11421498 54 14851872622659385820 11475781 23 14548473362404868433 11578080 2 15793161370750936436 11719270 70 17632577128471160798 12107698 1 18410292493037426644 12166972 35 18272369780641171504 12236239 1 17274820255137998790 13885169 127 18342457011350448867 14118638 360 11815909941637442159 14170010 4 18342455954941526832 14251764 18 18412262830780265751 14251764 46 18409448080986960746 14341114 176 18411702093272916128 14933364 13 18342175557706143371 15183329 4 18341332210533475219 15348495 7 18114471170633635923 15361156 5 18114189690945408166 15419008 47 17748818610082225725 15439362 3 18119251912249555780 16120349 18 18201712999277811432 21033648 29 17987781004575694458 21133410 127 17534053344317709605 21150785 3 14117796921089080811 21315759 40 17847061103821415915 21315763 28 18412262857335949095 21344244 181 13190335722277972976 221357 26 18408321073453140588 23559900 14 18410851096747487442 249057 25 17917723408966562273 249057 3 18413670222954601054 3004659 81 18411416215422120536 3103668 31 18042965363935363444 335352 9 18410294722541970598 335507 130 18059573629270557359 3411729 13 17970347238733040876 34797466 226 11818994063569783458 397830 11 17678188289959147673 4073 2 18188493587455673690 4325135 7 18131630089241641239 5104073 3 17969224602019590137 59755656 215 18114180809032628946 59755656 520 18261386763523959483 99344 41 18201438056545691223 > 523.09 23.5 2.53 0.83 23.07 2.3 0.02 -1.41 -1.27 -3.01 0.51 -0.25 0.15 0.13 > 1121.396 > 290.1 > 2 5 10 $$$$