REMARK Name = BDB020397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.584 0.865 -1.311 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.143 -0.392 -1.827 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -1.422 -1.626 -1.223 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.056 -1.447 -1.127 0.00 0.00 -0.286 N ATOM 5 C LIG 1 0.766 -2.215 -0.218 0.00 0.00 +0.233 C ATOM 6 O LIG 1 0.206 -3.119 0.417 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.575 -0.276 -1.842 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.125 1.015 -1.380 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -3.037 5.284 -0.874 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -3.136 3.873 -0.318 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.258 3.058 -0.948 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -3.691 1.754 -1.052 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -2.348 1.951 -0.990 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -1.911 3.120 -0.644 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -5.530 3.037 -0.130 0.00 0.00 -0.004 A ATOM 16 C LIG 1 -6.583 3.907 -0.454 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -7.753 3.910 0.308 0.00 0.00 +0.018 A ATOM 18 BR LIG 1 -9.162 5.087 -0.146 0.00 0.00 -0.050 Br ATOM 19 C LIG 1 -7.891 3.057 1.400 0.00 0.00 +0.015 A ATOM 20 C LIG 1 -6.849 2.194 1.735 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.676 2.185 0.977 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 22 ATOM 22 C LIG 1 -1.820 -2.871 -2.057 0.00 0.00 +0.235 C ATOM 23 N LIG 1 -1.269 -4.057 -1.628 0.00 0.00 -0.310 N ATOM 24 H LIG 1 -0.794 -4.043 -0.724 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 -2.626 -2.821 -2.985 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -1.676 -5.337 -2.151 0.00 0.00 +0.139 C BRANCH 26 27 ATOM 27 C LIG 1 -2.771 -5.937 -1.308 0.00 0.00 -0.029 A ATOM 28 C LIG 1 -2.461 -6.725 -0.190 0.00 0.00 +0.025 A ATOM 29 C LIG 1 -3.483 -7.254 0.599 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -3.091 -8.226 1.964 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -4.819 -7.000 0.293 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -5.136 -6.207 -0.809 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -4.118 -5.675 -1.603 0.00 0.00 +0.005 A ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 3 22 BRANCH 5 34 ATOM 34 C LIG 1 2.286 -1.967 -0.028 0.00 0.00 +0.138 C BRANCH 34 35 ATOM 35 N LIG 1 2.921 -3.210 0.466 0.00 0.00 -0.320 NA ATOM 36 H LIG 1 2.452 -3.466 1.340 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 2.682 -3.970 -0.171 0.00 0.00 +0.119 HD ENDBRANCH 34 35 BRANCH 34 38 ATOM 38 C LIG 1 2.508 -0.822 0.969 0.00 0.00 +0.028 C BRANCH 38 39 ATOM 39 C LIG 1 3.973 -0.453 1.235 0.00 0.00 +0.003 C BRANCH 39 40 ATOM 40 C LIG 1 4.705 0.053 -0.013 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 6.143 0.510 0.283 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 N LIG 1 6.248 1.588 1.281 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 5.704 2.861 0.783 0.00 0.00 +0.084 C ATOM 44 C LIG 1 5.784 3.957 1.849 0.00 0.00 +0.015 C ATOM 45 C LIG 1 7.209 4.143 2.353 0.00 0.00 +0.002 C ATOM 46 C LIG 1 7.790 2.806 2.797 0.00 0.00 +0.015 C ATOM 47 C LIG 1 7.651 1.750 1.700 0.00 0.00 +0.084 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 5 34 TORSDOF 12