REMARK Name = LIG001079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.449 -4.454 0.699 0.00 0.00 -0.312 N ATOM 2 C LIG 1 -1.642 -3.518 0.109 0.00 0.00 +0.167 A ATOM 3 C LIG 1 -2.461 -2.854 -0.785 0.00 0.00 +0.148 A ATOM 4 C LIG 1 -1.873 -1.812 -1.514 0.00 0.00 +0.152 A ATOM 5 N LIG 1 -0.563 -1.544 -1.266 0.00 0.00 -0.197 NA ATOM 6 C LIG 1 0.157 -2.256 -0.371 0.00 0.00 +0.222 A ATOM 7 N LIG 1 -3.735 -3.380 -0.771 0.00 0.00 -0.231 NA ATOM 8 N LIG 1 -0.342 -3.288 0.340 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -3.692 -4.338 0.131 0.00 0.00 +0.201 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -2.069 -6.834 1.222 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -2.053 -5.394 1.739 0.00 0.00 +0.084 C ATOM 12 C LIG 1 -2.899 -5.238 3.003 0.00 0.00 +0.030 C ENDBRANCH 1 11 BRANCH 4 13 ATOM 13 N LIG 1 -2.583 -1.088 -2.473 0.00 0.00 -0.323 N ATOM 14 H LIG 1 -3.583 -1.260 -2.378 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 -2.229 0.314 -2.627 0.00 0.00 +0.138 C BRANCH 15 16 ATOM 16 C LIG 1 -3.186 1.194 -1.856 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -4.179 1.917 -2.517 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -5.058 2.736 -1.798 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -4.989 2.860 -0.397 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.000 2.104 0.251 0.00 0.00 +0.010 A ATOM 21 C LIG 1 -3.110 1.292 -0.465 0.00 0.00 +0.006 A BRANCH 19 22 ATOM 22 C LIG 1 -5.928 3.750 0.332 0.00 0.00 +0.071 A ATOM 23 N LIG 1 -7.044 4.116 -0.357 0.00 0.00 -0.255 NA ATOM 24 C LIG 1 -7.934 4.934 0.249 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -7.779 5.423 1.534 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.641 5.054 2.236 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -5.704 4.213 1.633 0.00 0.00 +0.028 A ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 4 13 BRANCH 6 28 ATOM 28 N LIG 1 1.494 -1.909 -0.174 0.00 0.00 -0.288 N BRANCH 28 29 ATOM 29 C LIG 1 2.346 -2.962 0.397 0.00 0.00 +0.184 C BRANCH 29 30 ATOM 30 C LIG 1 2.716 -4.090 -0.515 0.00 0.00 +0.148 A ATOM 31 N LIG 1 1.794 -4.957 -1.042 0.00 0.00 -0.330 N ATOM 32 H LIG 1 0.795 -4.925 -0.890 0.00 0.00 +0.168 HD ATOM 33 C LIG 1 2.494 -5.817 -1.828 0.00 0.00 +0.222 A ATOM 34 N LIG 1 3.769 -5.512 -1.786 0.00 0.00 -0.138 NA ATOM 35 N LIG 1 3.912 -4.421 -0.958 0.00 0.00 -0.133 NA ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 2.077 -1.082 -1.236 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 C LIG 1 3.305 -0.336 -0.757 0.00 0.00 -0.030 A ATOM 38 C LIG 1 4.579 -0.662 -1.234 0.00 0.00 +0.009 A ATOM 39 C LIG 1 5.696 0.061 -0.807 0.00 0.00 +0.046 A ATOM 40 C LIG 1 5.564 1.111 0.104 0.00 0.00 +0.121 A ATOM 41 C LIG 1 4.298 1.430 0.594 0.00 0.00 +0.046 A ATOM 42 C LIG 1 3.177 0.709 0.168 0.00 0.00 +0.009 A BRANCH 40 43 ATOM 43 O LIG 1 6.734 1.751 0.410 0.00 0.00 -0.487 OA BRANCH 43 44 ATOM 44 C LIG 1 6.720 2.748 1.434 0.00 0.00 +0.264 C BRANCH 44 45 ATOM 45 C LIG 1 6.236 4.104 0.967 0.00 0.00 -0.010 A ATOM 46 C LIG 1 5.641 4.984 1.884 0.00 0.00 +0.007 A ATOM 47 C LIG 1 5.203 6.245 1.477 0.00 0.00 +0.000 A ATOM 48 C LIG 1 5.364 6.645 0.152 0.00 0.00 +0.000 A ATOM 49 C LIG 1 5.968 5.787 -0.765 0.00 0.00 +0.000 A ATOM 50 C LIG 1 6.409 4.527 -0.359 0.00 0.00 +0.007 A ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 28 36 ENDBRANCH 6 28 TORSDOF 13