REMARK Name = BDB062687 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.733 -1.071 1.343 0.00 0.00 +0.068 C ATOM 2 C LIG 1 -1.227 -0.219 0.113 0.00 0.00 +0.038 C ATOM 3 C LIG 1 0.176 0.323 -0.376 0.00 0.00 +0.061 C ATOM 4 C LIG 1 0.995 0.506 0.929 0.00 0.00 +0.149 C ATOM 5 N LIG 1 0.232 -0.178 2.011 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.902 -0.736 2.554 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.939 -1.164 -0.894 0.00 0.00 -0.002 A ATOM 8 C LIG 1 -1.256 -2.229 -1.517 0.00 0.00 +0.129 A ATOM 9 F LIG 1 0.032 -2.469 -1.238 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -1.873 -3.098 -2.417 0.00 0.00 +0.058 A ATOM 11 C LIG 1 -3.217 -2.937 -2.707 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -3.994 -4.003 -3.809 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -3.943 -1.925 -2.090 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -3.313 -1.057 -1.188 0.00 0.00 +0.008 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 0.212 1.483 -1.361 0.00 0.00 -0.005 A ATOM 16 C LIG 1 0.172 1.216 -2.740 0.00 0.00 +0.145 A ATOM 17 F LIG 1 0.113 -0.059 -3.156 0.00 0.00 -0.204 F ATOM 18 C LIG 1 0.203 2.243 -3.685 0.00 0.00 +0.076 A ATOM 19 CL LIG 1 0.153 1.886 -5.369 0.00 0.00 -0.081 Cl ATOM 20 C LIG 1 0.274 3.568 -3.270 0.00 0.00 +0.023 A ATOM 21 C LIG 1 0.309 3.860 -1.908 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.279 2.829 -0.963 0.00 0.00 +0.007 A ENDBRANCH 3 15 BRANCH 4 23 ATOM 23 C LIG 1 2.413 -0.114 0.816 0.00 0.00 +0.235 C ATOM 24 N LIG 1 3.203 0.516 -0.132 0.00 0.00 -0.284 N ATOM 25 H LIG 1 2.796 1.304 -0.620 0.00 0.00 +0.155 HD ATOM 26 O LIG 1 2.750 -1.046 1.543 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 4.524 0.192 -0.502 0.00 0.00 +0.033 A ATOM 28 C LIG 1 5.119 0.985 -1.493 0.00 0.00 +0.024 A ATOM 29 C LIG 1 6.426 0.731 -1.922 0.00 0.00 +0.017 A ATOM 30 C LIG 1 7.156 -0.323 -1.365 0.00 0.00 +0.059 A ATOM 31 C LIG 1 6.566 -1.119 -0.378 0.00 0.00 +0.017 A ATOM 32 C LIG 1 5.257 -0.861 0.049 0.00 0.00 +0.024 A BRANCH 30 33 ATOM 33 C LIG 1 8.538 -0.556 -1.848 0.00 0.00 +0.337 C ATOM 34 O LIG 1 9.115 0.099 -2.696 0.00 0.00 -0.245 OA BRANCH 33 35 ATOM 35 O LIG 1 9.134 -1.601 -1.245 0.00 0.00 -0.477 OA ATOM 36 H LIG 1 10.022 -1.636 -1.658 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 37 ATOM 37 C LIG 1 -1.843 -1.532 2.315 0.00 0.00 +0.025 C BRANCH 37 39 ATOM 38 C LIG 1 -1.431 -4.045 2.308 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -1.552 -2.787 3.189 0.00 0.00 -0.036 C ATOM 40 C LIG 1 -0.280 -2.642 4.036 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -2.749 -2.984 4.143 0.00 0.00 +0.010 C ENDBRANCH 37 39 ENDBRANCH 1 37 BRANCH 2 42 ATOM 42 C LIG 1 -2.136 0.957 0.646 0.00 0.00 +0.115 C BRANCH 42 43 ATOM 43 N LIG 1 -2.565 1.884 -0.404 0.00 0.00 -0.342 N ATOM 44 H LIG 1 -2.666 1.485 -1.334 0.00 0.00 +0.146 HD BRANCH 43 45 ATOM 45 C LIG 1 -3.443 2.931 -0.143 0.00 0.00 +0.045 A ATOM 46 C LIG 1 -3.947 3.704 -1.196 0.00 0.00 +0.133 A ATOM 47 N LIG 1 -4.759 4.782 -1.064 0.00 0.00 -0.261 NA ATOM 48 C LIG 1 -5.076 5.140 0.195 0.00 0.00 +0.111 A ATOM 49 C LIG 1 -4.610 4.476 1.316 0.00 0.00 +0.021 A ATOM 50 C LIG 1 -3.776 3.370 1.138 0.00 0.00 +0.026 A ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 11