REMARK Name = BDB012027 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.990 3.001 1.154 0.00 0.00 +0.017 C ATOM 2 C LIG 1 -4.214 1.963 0.343 0.00 0.00 +0.072 C ATOM 3 C LIG 1 -5.210 1.009 -0.307 0.00 0.00 +0.220 C ATOM 4 O LIG 1 -5.822 1.296 -1.337 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -5.559 -0.125 0.397 0.00 0.00 -0.282 N ATOM 6 H LIG 1 -6.533 -0.288 0.150 0.00 0.00 +0.155 HD ATOM 7 C LIG 1 -4.880 -1.321 0.092 0.00 0.00 +0.079 A ATOM 8 C LIG 1 -5.477 -2.475 -0.471 0.00 0.00 +0.158 A ATOM 9 N LIG 1 -4.612 -3.470 -0.653 0.00 0.00 -0.173 NA ATOM 10 N LIG 1 -3.444 -2.977 -0.174 0.00 0.00 -0.202 N ATOM 11 C LIG 1 -3.559 -1.681 0.306 0.00 0.00 +0.096 A ATOM 12 C LIG 1 -2.460 -0.987 0.959 0.00 0.00 +0.005 A ATOM 13 C LIG 1 -2.240 -1.147 2.325 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -1.237 -0.402 2.912 0.00 0.00 +0.112 A ATOM 15 N LIG 1 -0.492 0.504 2.243 0.00 0.00 -0.258 NA ATOM 16 C LIG 1 -0.730 0.667 0.916 0.00 0.00 +0.065 A ATOM 17 C LIG 1 0.033 1.797 0.240 0.00 0.00 +0.140 C ATOM 18 C LIG 1 -0.762 2.630 -0.797 0.00 0.00 +0.031 C ATOM 19 C LIG 1 -2.051 3.273 -0.236 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -1.654 -0.115 0.232 0.00 0.00 +0.035 A ATOM 21 C LIG 1 -3.348 2.619 -0.751 0.00 0.00 +0.012 C ENDROOT BRANCH 17 22 ATOM 22 N LIG 1 1.338 1.326 -0.251 0.00 0.00 -0.290 N ATOM 23 C LIG 1 1.424 0.516 -1.361 0.00 0.00 +0.255 A ATOM 24 O LIG 1 0.477 0.139 -2.045 0.00 0.00 -0.268 OA ATOM 25 C LIG 1 2.775 0.044 -1.705 0.00 0.00 +0.098 A ATOM 26 C LIG 1 3.776 0.326 -0.864 0.00 0.00 +0.080 A ATOM 27 N LIG 1 3.627 1.050 0.287 0.00 0.00 -0.237 NA ATOM 28 C LIG 1 2.446 1.506 0.543 0.00 0.00 +0.203 A BRANCH 26 29 ATOM 29 C LIG 1 5.133 -0.170 -1.168 0.00 0.00 +0.027 A ATOM 30 C LIG 1 5.842 -1.140 -0.423 0.00 0.00 +0.076 A ATOM 31 C LIG 1 7.181 -1.427 -0.782 0.00 0.00 +0.030 A ATOM 32 C LIG 1 7.798 -0.790 -1.861 0.00 0.00 +0.022 A ATOM 33 C LIG 1 7.094 0.152 -2.594 0.00 0.00 +0.042 A ATOM 34 CL LIG 1 7.846 0.947 -3.920 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 5.781 0.466 -2.252 0.00 0.00 +0.032 A BRANCH 30 36 ATOM 36 N LIG 1 5.298 -1.874 0.678 0.00 0.00 -0.218 N ATOM 37 N LIG 1 6.105 -2.664 1.443 0.00 0.00 -0.059 NA ATOM 38 N LIG 1 5.376 -3.232 2.394 0.00 0.00 -0.118 NA ATOM 39 C LIG 1 4.087 -2.838 2.221 0.00 0.00 +0.171 A ATOM 40 CL LIG 1 2.804 -3.349 3.206 0.00 0.00 -0.058 Cl ATOM 41 C LIG 1 4.007 -2.005 1.133 0.00 0.00 +0.156 A ENDBRANCH 30 36 ENDBRANCH 26 29 ENDBRANCH 17 22 BRANCH 10 42 ATOM 42 C LIG 1 -2.216 -3.778 -0.212 0.00 0.00 +0.464 C ATOM 43 F LIG 1 -1.703 -3.956 1.037 0.00 0.00 -0.183 F ATOM 44 F LIG 1 -2.408 -5.023 -0.728 0.00 0.00 -0.183 F ENDBRANCH 10 42 TORSDOF 4