REMARK Name = BDB036066 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.106 -0.807 0.024 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -1.225 -1.216 -0.156 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.516 -2.118 -1.169 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -0.487 -2.630 -1.975 0.00 0.00 +0.025 A ATOM 5 C LIG 1 0.867 -2.301 -1.787 0.00 0.00 +0.033 A ATOM 6 C LIG 1 1.126 -1.355 -0.775 0.00 0.00 +0.070 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.879 -2.841 -2.598 0.00 0.00 -0.329 N ATOM 8 C LIG 1 3.302 -2.635 -2.250 0.00 0.00 +0.121 C ATOM 9 C LIG 1 3.745 -3.666 -1.194 0.00 0.00 +0.082 C ATOM 10 C LIG 1 3.480 -5.093 -1.705 0.00 0.00 +0.019 C ATOM 11 C LIG 1 2.042 -5.262 -2.208 0.00 0.00 +0.020 C ATOM 12 C LIG 1 1.677 -4.170 -3.216 0.00 0.00 +0.105 C BRANCH 9 13 ATOM 13 C LIG 1 5.170 -3.501 -0.852 0.00 0.00 -0.092 C ATOM 14 C LIG 1 6.328 -3.398 -0.546 0.00 0.00 -0.066 C BRANCH 14 15 ATOM 15 C LIG 1 7.702 -3.304 -0.162 0.00 0.00 +0.030 A ATOM 16 C LIG 1 8.399 -2.112 -0.247 0.00 0.00 -0.003 A ATOM 17 C LIG 1 7.952 -0.764 -0.712 0.00 0.00 +0.146 C ATOM 18 N LIG 1 9.148 0.049 -0.515 0.00 0.00 -0.282 N ATOM 19 C LIG 1 10.219 -0.692 -0.043 0.00 0.00 +0.248 C ATOM 20 O LIG 1 11.360 -0.319 0.150 0.00 0.00 -0.270 OA ATOM 21 C LIG 1 9.735 -2.061 0.154 0.00 0.00 +0.043 A ATOM 22 C LIG 1 10.424 -3.161 0.634 0.00 0.00 +0.013 A ATOM 23 C LIG 1 9.725 -4.364 0.721 0.00 0.00 +0.002 A ATOM 24 C LIG 1 8.375 -4.435 0.328 0.00 0.00 +0.017 A BRANCH 18 25 ATOM 25 C LIG 1 9.303 1.416 -1.004 0.00 0.00 +0.163 C ATOM 26 C LIG 1 8.059 2.311 -0.876 0.00 0.00 +0.240 C ATOM 27 O LIG 1 7.089 2.058 -0.168 0.00 0.00 -0.273 OA ATOM 28 N LIG 1 8.095 3.477 -1.607 0.00 0.00 -0.255 N ATOM 29 H LIG 1 7.285 4.076 -1.518 0.00 0.00 +0.158 HD ATOM 30 C LIG 1 8.916 3.766 -2.667 0.00 0.00 +0.219 C ATOM 31 O LIG 1 8.706 4.747 -3.375 0.00 0.00 -0.275 OA ATOM 32 C LIG 1 10.092 2.847 -2.888 0.00 0.00 +0.098 C ATOM 33 C LIG 1 9.773 1.423 -2.460 0.00 0.00 +0.041 C ENDBRANCH 18 25 ENDBRANCH 14 15 ENDBRANCH 9 13 ENDBRANCH 5 7 BRANCH 2 34 ATOM 34 N LIG 1 -2.191 -0.648 0.700 0.00 0.00 -0.281 N ATOM 35 H LIG 1 -1.794 0.021 1.356 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -3.538 -0.937 0.781 0.00 0.00 +0.235 C ATOM 37 O LIG 1 -4.140 -1.799 0.143 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.269 -0.055 1.820 0.00 0.00 +0.149 C ATOM 39 C LIG 1 -4.345 1.414 1.341 0.00 0.00 +0.061 C ATOM 40 C LIG 1 -5.847 1.782 1.539 0.00 0.00 +0.037 C ATOM 41 C LIG 1 -6.276 2.947 0.693 0.00 0.00 -0.017 A ATOM 42 C LIG 1 -6.422 4.073 1.509 0.00 0.00 +0.032 A ATOM 43 C LIG 1 -6.696 5.316 0.971 0.00 0.00 +0.043 A ATOM 44 C LIG 1 -6.888 5.406 -0.407 0.00 0.00 +0.043 A ATOM 45 C LIG 1 -6.782 4.274 -1.229 0.00 0.00 +0.020 A ATOM 46 CL LIG 1 -7.253 6.932 -1.117 0.00 0.00 -0.083 Cl ATOM 47 N LIG 1 -6.152 3.826 2.886 0.00 0.00 -0.343 N ATOM 48 H LIG 1 -5.220 4.189 3.092 0.00 0.00 +0.146 HD ATOM 49 C LIG 1 -6.463 3.030 -0.679 0.00 0.00 +0.007 A ATOM 50 C LIG 1 -6.190 2.344 2.949 0.00 0.00 +0.115 C ATOM 51 C LIG 1 -6.511 0.425 1.211 0.00 0.00 +0.068 C ATOM 52 N LIG 1 -5.678 -0.510 1.990 0.00 0.00 -0.301 NA ATOM 53 H LIG 1 -5.750 -1.451 1.591 0.00 0.00 +0.123 HD BRANCH 39 54 ATOM 54 C LIG 1 -3.296 2.360 1.906 0.00 0.00 -0.005 A ATOM 55 C LIG 1 -2.750 3.351 1.070 0.00 0.00 +0.145 A ATOM 56 F LIG 1 -3.146 3.415 -0.213 0.00 0.00 -0.204 F ATOM 57 C LIG 1 -1.798 4.258 1.539 0.00 0.00 +0.076 A ATOM 58 CL LIG 1 -1.146 5.465 0.500 0.00 0.00 -0.081 Cl ATOM 59 C LIG 1 -1.367 4.189 2.861 0.00 0.00 +0.023 A ATOM 60 C LIG 1 -1.890 3.212 3.707 0.00 0.00 +0.002 A ATOM 61 C LIG 1 -2.846 2.306 3.235 0.00 0.00 +0.007 A ENDBRANCH 39 54 BRANCH 51 62 ATOM 62 C LIG 1 -8.010 0.302 1.554 0.00 0.00 +0.025 C BRANCH 62 63 ATOM 63 C LIG 1 -8.829 -0.818 0.843 0.00 0.00 -0.036 C ATOM 64 C LIG 1 -10.274 -0.756 1.382 0.00 0.00 +0.010 C ATOM 65 C LIG 1 -8.275 -2.222 1.121 0.00 0.00 +0.010 C ATOM 66 C LIG 1 -8.877 -0.585 -0.677 0.00 0.00 +0.010 C ENDBRANCH 62 63 ENDBRANCH 51 62 ENDBRANCH 36 38 ENDBRANCH 2 34 BRANCH 1 68 ATOM 67 C LIG 1 1.515 0.877 0.945 0.00 0.00 +0.277 C ATOM 68 O LIG 1 0.311 0.118 1.028 0.00 0.00 -0.493 OA ENDBRANCH 1 68 TORSDOF 10