REMARK Name = BDB038202 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.886 -0.361 2.858 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.645 -0.420 3.629 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.382 -1.270 2.887 0.00 0.00 +0.050 C ATOM 4 C LIG 1 0.715 -0.661 1.518 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.435 0.189 0.964 0.00 0.00 +0.050 C ATOM 6 C LIG 1 -1.793 -0.352 1.398 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 -5.104 1.171 3.295 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -4.981 1.759 4.547 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 -6.233 2.676 5.289 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 -3.780 1.578 5.184 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -2.756 0.883 4.655 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 -2.926 0.356 3.431 0.00 0.00 +0.220 A ATOM 13 N LIG 1 -4.080 0.477 2.752 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 -6.343 1.273 2.612 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -6.749 2.193 2.750 0.00 0.00 +0.154 HD BRANCH 14 23 ATOM 16 C LIG 1 -10.319 0.439 -1.942 0.00 0.00 +0.186 A ATOM 17 C LIG 1 -9.807 -0.898 -2.421 0.00 0.00 +0.294 A ATOM 18 O LIG 1 -10.484 -1.515 -3.246 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 -8.586 -1.364 -1.918 0.00 0.00 -0.303 N ATOM 20 C LIG 1 -7.967 -0.724 -0.789 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.510 0.473 -0.305 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -7.943 1.125 0.806 0.00 0.00 +0.033 A ATOM 23 C LIG 1 -6.817 0.615 1.464 0.00 0.00 +0.033 A ATOM 24 C LIG 1 -6.301 -0.592 0.998 0.00 0.00 +0.025 A ATOM 25 C LIG 1 -6.860 -1.248 -0.111 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -9.682 1.063 -0.941 0.00 0.00 +0.061 A BRANCH 19 27 ATOM 27 C LIG 1 -8.018 -2.610 -2.483 0.00 0.00 +0.085 C ATOM 28 C LIG 1 -7.907 -2.591 -4.015 0.00 0.00 +0.030 C ATOM 29 C LIG 1 -8.772 -3.848 -1.996 0.00 0.00 +0.030 C ENDBRANCH 19 27 BRANCH 16 30 ATOM 30 O LIG 1 -11.447 0.902 -2.598 0.00 0.00 -0.477 OA BRANCH 30 31 ATOM 31 C LIG 1 -12.029 2.135 -2.205 0.00 0.00 +0.324 C BRANCH 31 35 ATOM 32 C LIG 1 -14.280 0.605 0.465 0.00 0.00 +0.128 C ATOM 33 N LIG 1 -13.445 0.862 -0.679 0.00 0.00 -0.316 N ATOM 34 H LIG 1 -13.315 0.131 -1.371 0.00 0.00 +0.148 HD ATOM 35 C LIG 1 -12.820 2.070 -0.896 0.00 0.00 +0.250 C ATOM 36 O LIG 1 -12.902 3.032 -0.137 0.00 0.00 -0.272 OA ENDBRANCH 31 35 ENDBRANCH 30 31 ENDBRANCH 16 30 ENDBRANCH 14 23 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 37 ATOM 37 O LIG 1 1.859 0.200 1.621 0.00 0.00 -0.373 OA BRANCH 37 38 ATOM 38 C LIG 1 3.118 -0.483 1.596 0.00 0.00 +0.119 C ATOM 39 C LIG 1 3.639 -0.568 0.150 0.00 0.00 +0.032 C ATOM 40 C LIG 1 4.481 0.655 -0.211 0.00 0.00 +0.012 C ATOM 41 C LIG 1 5.727 0.739 0.696 0.00 0.00 +0.002 C ATOM 42 C LIG 1 6.375 2.143 0.691 0.00 0.00 +0.113 C ATOM 43 N LIG 1 7.300 1.655 -0.301 0.00 0.00 -0.328 N ATOM 44 C LIG 1 7.055 0.285 0.041 0.00 0.00 +0.113 C ATOM 45 C LIG 1 5.515 0.122 2.086 0.00 0.00 +0.012 C ATOM 46 C LIG 1 4.066 0.303 2.513 0.00 0.00 +0.032 C BRANCH 43 47 ATOM 47 C LIG 1 8.495 2.282 -0.706 0.00 0.00 +0.043 A ATOM 48 C LIG 1 9.621 1.649 -1.227 0.00 0.00 +0.070 A ATOM 49 C LIG 1 9.958 0.241 -1.523 0.00 0.00 +0.256 C ATOM 50 N LIG 1 11.237 0.216 -2.014 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.771 1.466 -2.079 0.00 0.00 +0.255 C ATOM 52 O LIG 1 12.884 1.812 -2.429 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.237 -0.728 -1.383 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.748 2.384 -1.592 0.00 0.00 +0.051 A ATOM 55 C LIG 1 10.838 3.758 -1.482 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.726 4.421 -0.984 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.580 3.693 -0.609 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 11.956 -0.981 -2.430 0.00 0.00 +0.171 C ATOM 59 C LIG 1 11.192 -1.670 -3.559 0.00 0.00 +0.240 C ATOM 60 O LIG 1 10.884 -1.092 -4.600 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 10.808 -2.970 -3.344 0.00 0.00 -0.255 N ATOM 62 H LIG 1 10.278 -3.390 -4.096 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 10.688 -3.611 -2.137 0.00 0.00 +0.219 C ATOM 64 O LIG 1 10.076 -4.673 -2.050 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 11.289 -2.934 -0.929 0.00 0.00 +0.098 C ATOM 66 C LIG 1 12.361 -1.925 -1.300 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 43 47 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 11