REMARK Name = BDB004713 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.442 4.258 1.068 0.00 0.00 +0.064 A ATOM 2 C LIG 1 -1.376 3.799 0.115 0.00 0.00 +0.088 A ATOM 3 C LIG 1 -1.259 2.466 -0.314 0.00 0.00 +0.043 A ATOM 4 C LIG 1 -2.210 2.017 -1.254 0.00 0.00 +0.130 A ATOM 5 N LIG 1 -3.159 2.821 -1.755 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -3.183 4.070 -1.296 0.00 0.00 +0.223 A ATOM 7 C LIG 1 -0.216 1.645 0.185 0.00 0.00 +0.036 A ATOM 8 C LIG 1 0.703 2.111 1.121 0.00 0.00 +0.035 A ATOM 9 N LIG 1 -2.353 4.590 -0.385 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 0.581 3.419 1.564 0.00 0.00 +0.038 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -1.439 6.504 1.199 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.119 6.219 0.501 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -1.438 7.453 1.546 0.00 0.00 +0.145 HD ATOM 14 C LIG 1 -0.462 5.651 1.618 0.00 0.00 +0.244 C ATOM 15 O LIG 1 0.371 6.040 2.430 0.00 0.00 -0.270 OA ENDBRANCH 1 14 BRANCH 8 16 ATOM 16 N LIG 1 1.696 1.215 1.550 0.00 0.00 -0.280 N ATOM 17 H LIG 1 1.698 0.278 1.149 0.00 0.00 +0.155 HD ATOM 18 C LIG 1 2.709 1.431 2.466 0.00 0.00 +0.268 C ATOM 19 O LIG 1 2.936 2.456 3.092 0.00 0.00 -0.268 OA BRANCH 18 20 ATOM 20 C LIG 1 3.578 0.235 2.662 0.00 0.00 +0.144 A ATOM 21 N LIG 1 3.264 -0.878 1.938 0.00 0.00 -0.239 NA ATOM 22 C LIG 1 4.064 -1.947 2.133 0.00 0.00 +0.090 A ATOM 23 C LIG 1 5.159 -1.905 3.038 0.00 0.00 +0.089 A ATOM 24 C LIG 1 5.945 -3.039 3.198 0.00 0.00 +0.030 A ATOM 25 C LIG 1 5.681 -4.212 2.490 0.00 0.00 +0.002 A ATOM 26 C LIG 1 4.612 -4.253 1.605 0.00 0.00 +0.002 A ATOM 27 N LIG 1 5.448 -0.792 3.741 0.00 0.00 -0.251 NA ATOM 28 C LIG 1 3.813 -3.121 1.434 0.00 0.00 +0.030 A ATOM 29 C LIG 1 4.642 0.279 3.541 0.00 0.00 +0.144 A ENDBRANCH 18 20 ENDBRANCH 8 16 BRANCH 4 30 ATOM 30 N LIG 1 -2.159 0.679 -1.705 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -2.207 0.061 -0.900 0.00 0.00 +0.148 HD BRANCH 30 32 ATOM 32 C LIG 1 -3.170 0.325 -2.693 0.00 0.00 +0.138 C BRANCH 32 33 ATOM 33 C LIG 1 -2.972 -1.126 -3.079 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -3.835 -2.125 -2.602 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.647 -3.481 -2.942 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -2.570 -3.820 -3.769 0.00 0.00 +0.053 A ATOM 37 CL LIG 1 -2.252 -5.450 -4.239 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -1.700 -2.833 -4.243 0.00 0.00 +0.021 A ATOM 39 C LIG 1 -1.898 -1.496 -3.897 0.00 0.00 +0.006 A BRANCH 35 40 ATOM 40 C LIG 1 -4.592 -4.528 -2.416 0.00 0.00 +0.419 C ATOM 41 F LIG 1 -3.975 -5.464 -1.644 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -5.575 -4.004 -1.625 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.246 -5.204 -3.400 0.00 0.00 -0.166 F ENDBRANCH 35 40 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 4 30 TORSDOF 7