REMARK Name = BDB036056 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.640 2.808 1.271 0.00 0.00 +0.142 A ATOM 2 C LIG 1 -2.088 1.519 1.650 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -1.162 0.523 1.966 0.00 0.00 +0.028 A ATOM 4 C LIG 1 0.205 0.794 1.898 0.00 0.00 +0.015 A ATOM 5 C LIG 1 0.638 2.059 1.493 0.00 0.00 +0.040 A ATOM 6 C LIG 1 -0.273 3.076 1.198 0.00 0.00 +0.060 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 2.080 2.352 1.428 0.00 0.00 +0.247 C ATOM 8 N LIG 1 2.829 1.809 0.386 0.00 0.00 -0.297 N ATOM 9 C LIG 1 4.270 2.052 0.396 0.00 0.00 +0.109 C ATOM 10 C LIG 1 4.905 1.869 -0.978 0.00 0.00 +0.035 C ATOM 11 C LIG 1 4.612 0.482 -1.568 0.00 0.00 +0.067 C ATOM 12 C LIG 1 3.222 -0.049 -1.178 0.00 0.00 +0.035 C ATOM 13 C LIG 1 2.281 1.070 -0.754 0.00 0.00 +0.109 C ATOM 14 O LIG 1 2.547 3.074 2.304 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 5.653 -0.488 -1.169 0.00 0.00 -0.093 C ATOM 16 C LIG 1 6.488 -1.283 -0.833 0.00 0.00 -0.066 C BRANCH 16 17 ATOM 17 C LIG 1 7.477 -2.229 -0.422 0.00 0.00 +0.030 A ATOM 18 C LIG 1 8.814 -1.884 -0.346 0.00 0.00 -0.003 A ATOM 19 C LIG 1 9.495 -0.596 -0.660 0.00 0.00 +0.146 C ATOM 20 N LIG 1 10.878 -0.862 -0.288 0.00 0.00 -0.282 N ATOM 21 C LIG 1 11.077 -2.194 0.042 0.00 0.00 +0.248 C ATOM 22 O LIG 1 12.124 -2.770 0.264 0.00 0.00 -0.270 OA ATOM 23 C LIG 1 9.755 -2.829 0.058 0.00 0.00 +0.043 A ATOM 24 C LIG 1 9.421 -4.128 0.394 0.00 0.00 +0.013 A ATOM 25 C LIG 1 8.073 -4.481 0.322 0.00 0.00 +0.002 A ATOM 26 C LIG 1 7.108 -3.538 -0.082 0.00 0.00 +0.017 A BRANCH 20 27 ATOM 27 C LIG 1 11.947 0.069 -0.632 0.00 0.00 +0.163 C ATOM 28 C LIG 1 12.514 -0.228 -2.029 0.00 0.00 +0.240 C ATOM 29 O LIG 1 11.843 -0.694 -2.949 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 13.812 0.172 -2.250 0.00 0.00 -0.255 N ATOM 31 H LIG 1 14.171 0.006 -3.180 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 14.636 0.866 -1.401 0.00 0.00 +0.219 C ATOM 33 O LIG 1 15.726 1.285 -1.780 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 14.096 1.163 -0.022 0.00 0.00 +0.098 C ATOM 35 C LIG 1 13.069 0.126 0.404 0.00 0.00 +0.041 C ENDBRANCH 20 27 ENDBRANCH 16 17 ENDBRANCH 11 15 ENDBRANCH 5 7 BRANCH 2 36 ATOM 36 N LIG 1 -3.485 1.326 1.676 0.00 0.00 -0.281 N ATOM 37 H LIG 1 -4.002 2.170 1.445 0.00 0.00 +0.155 HD ATOM 38 C LIG 1 -4.191 0.163 1.913 0.00 0.00 +0.235 C ATOM 39 O LIG 1 -3.715 -0.929 2.215 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -5.718 0.356 1.754 0.00 0.00 +0.149 C ATOM 41 C LIG 1 -6.085 0.711 0.294 0.00 0.00 +0.061 C ATOM 42 C LIG 1 -7.265 -0.247 -0.030 0.00 0.00 +0.037 C ATOM 43 C LIG 1 -7.464 -0.431 -1.507 0.00 0.00 -0.017 A ATOM 44 C LIG 1 -8.611 0.262 -1.902 0.00 0.00 +0.032 A ATOM 45 C LIG 1 -8.966 0.357 -3.235 0.00 0.00 +0.043 A ATOM 46 C LIG 1 -8.175 -0.305 -4.173 0.00 0.00 +0.043 A ATOM 47 C LIG 1 -7.039 -1.029 -3.781 0.00 0.00 +0.020 A ATOM 48 CL LIG 1 -8.593 -0.228 -5.842 0.00 0.00 -0.083 Cl ATOM 49 N LIG 1 -9.284 0.919 -0.836 0.00 0.00 -0.343 N ATOM 50 H LIG 1 -9.075 1.916 -0.894 0.00 0.00 +0.146 HD ATOM 51 C LIG 1 -6.672 -1.091 -2.435 0.00 0.00 +0.007 A ATOM 52 C LIG 1 -8.668 0.296 0.362 0.00 0.00 +0.115 C ATOM 53 C LIG 1 -6.824 -1.500 0.760 0.00 0.00 +0.068 C ATOM 54 N LIG 1 -6.436 -0.914 2.059 0.00 0.00 -0.301 NA ATOM 55 H LIG 1 -5.776 -1.538 2.539 0.00 0.00 +0.123 HD BRANCH 41 56 ATOM 56 C LIG 1 -6.242 2.190 -0.018 0.00 0.00 -0.005 A ATOM 57 C LIG 1 -5.711 2.695 -1.218 0.00 0.00 +0.145 A ATOM 58 F LIG 1 -5.071 1.859 -2.052 0.00 0.00 -0.204 F ATOM 59 C LIG 1 -5.812 4.047 -1.548 0.00 0.00 +0.076 A ATOM 60 CL LIG 1 -5.131 4.648 -3.010 0.00 0.00 -0.081 Cl ATOM 61 C LIG 1 -6.456 4.927 -0.682 0.00 0.00 +0.023 A ATOM 62 C LIG 1 -6.990 4.449 0.513 0.00 0.00 +0.002 A ATOM 63 C LIG 1 -6.882 3.094 0.845 0.00 0.00 +0.007 A ENDBRANCH 41 56 BRANCH 53 64 ATOM 64 C LIG 1 -7.880 -2.612 0.915 0.00 0.00 +0.025 C BRANCH 64 65 ATOM 65 C LIG 1 -7.366 -4.054 1.197 0.00 0.00 -0.036 C ATOM 66 C LIG 1 -8.597 -4.958 1.419 0.00 0.00 +0.010 C ATOM 67 C LIG 1 -6.478 -4.134 2.446 0.00 0.00 +0.010 C ATOM 68 C LIG 1 -6.586 -4.599 -0.013 0.00 0.00 +0.010 C ENDBRANCH 64 65 ENDBRANCH 53 64 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 1 70 ATOM 69 C LIG 1 -2.233 5.026 0.613 0.00 0.00 +0.277 C ATOM 70 O LIG 1 -2.639 3.713 0.987 0.00 0.00 -0.493 OA ENDBRANCH 1 70 TORSDOF 10