REMARK Name = BDB032079 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.223 -1.284 -1.392 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -1.078 -0.523 -0.263 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -2.327 -0.330 0.285 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -2.428 0.442 1.504 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -1.191 0.930 1.946 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -0.007 0.648 1.278 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -1.177 1.722 3.155 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -3.484 0.633 2.100 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.270 -0.999 -0.540 0.00 0.00 +0.014 A ATOM 10 N LIG 1 0.108 -0.061 0.196 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.551 -1.591 -1.566 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.712 -1.089 -0.438 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -5.493 0.073 -0.431 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -6.894 0.002 -0.343 0.00 0.00 +0.078 A ATOM 15 C LIG 1 -7.501 -1.261 -0.251 0.00 0.00 +0.129 A ATOM 16 C LIG 1 -6.726 -2.425 -0.254 0.00 0.00 +0.047 A ATOM 17 C LIG 1 -5.336 -2.337 -0.353 0.00 0.00 +0.012 A BRANCH 14 18 ATOM 18 C LIG 1 -7.638 1.299 -0.373 0.00 0.00 +0.245 C ATOM 19 O LIG 1 -7.069 2.373 -0.533 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 -8.994 1.258 -0.228 0.00 0.00 -0.325 N ATOM 21 H LIG 1 -9.519 2.116 -0.315 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.479 0.369 -0.168 0.00 0.00 +0.145 HD ENDBRANCH 14 18 BRANCH 15 23 ATOM 23 O LIG 1 -8.865 -1.389 -0.161 0.00 0.00 -0.506 OA ATOM 24 H LIG 1 -9.082 -2.332 -0.058 0.00 0.00 +0.292 HD ENDBRANCH 15 23 ENDBRANCH 9 12 BRANCH 1 25 ATOM 25 C LIG 1 -0.124 -1.724 -2.240 0.00 0.00 +0.219 C BRANCH 25 28 ATOM 26 N LIG 1 1.583 -0.024 -2.973 0.00 0.00 -0.283 N ATOM 27 H LIG 1 1.585 0.929 -3.320 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 0.348 -0.596 -3.137 0.00 0.00 +0.237 C ATOM 29 O LIG 1 -0.401 -0.102 -3.987 0.00 0.00 -0.274 OA BRANCH 26 35 ATOM 30 C LIG 1 4.357 0.246 -0.573 0.00 0.00 +0.123 A ATOM 31 N LIG 1 4.852 -1.004 -0.515 0.00 0.00 -0.239 NA ATOM 32 C LIG 1 4.279 -1.948 -1.300 0.00 0.00 +0.134 A ATOM 33 C LIG 1 3.201 -1.718 -2.142 0.00 0.00 +0.080 A ATOM 34 CL LIG 1 2.713 -2.982 -3.209 0.00 0.00 -0.080 Cl ATOM 35 C LIG 1 2.666 -0.429 -2.168 0.00 0.00 +0.057 A ATOM 36 C LIG 1 3.290 0.568 -1.413 0.00 0.00 +0.068 A BRANCH 30 39 ATOM 37 C LIG 1 4.564 -0.050 2.320 0.00 0.00 +0.030 C ATOM 38 C LIG 1 5.450 0.919 1.539 0.00 0.00 +0.097 C ATOM 39 N LIG 1 4.943 1.282 0.181 0.00 0.00 -0.308 N ATOM 40 C LIG 1 6.003 1.908 -0.664 0.00 0.00 +0.135 C ATOM 41 C LIG 1 7.130 2.502 0.194 0.00 0.00 +0.179 C ATOM 42 O LIG 1 7.801 1.520 0.999 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 6.926 0.481 1.483 0.00 0.00 +0.182 C ENDBRANCH 30 39 ENDBRANCH 26 35 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 7