REMARK Name = BDB005404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.362 0.316 -1.214 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.665 0.574 -0.030 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.355 0.617 -0.392 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.969 0.792 0.236 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.832 0.746 -0.997 0.00 0.00 -0.247 N ATOM 6 C LIG 1 -1.067 0.525 -2.182 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.449 0.427 -3.337 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.302 0.460 -1.735 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.536 0.297 -2.261 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.221 0.902 -0.959 0.00 0.00 +0.119 A ATOM 11 C LIG 1 -3.902 1.471 0.258 0.00 0.00 +0.278 A ATOM 12 O LIG 1 -3.259 2.092 1.106 0.00 0.00 -0.265 OA ATOM 13 N LIG 1 -5.273 1.304 0.345 0.00 0.00 -0.262 N ATOM 14 C LIG 1 -5.929 1.732 1.565 0.00 0.00 +0.157 C ATOM 15 C LIG 1 -6.084 1.047 -0.753 0.00 0.00 +0.332 A ATOM 16 O LIG 1 -7.311 1.124 -0.697 0.00 0.00 -0.246 OA ATOM 17 N LIG 1 -5.409 0.715 -1.921 0.00 0.00 -0.302 N ATOM 18 C LIG 1 -6.178 0.382 -3.115 0.00 0.00 +0.153 C ATOM 19 C LIG 1 -4.037 0.599 -1.979 0.00 0.00 +0.119 A ENDBRANCH 5 10 BRANCH 4 20 ATOM 20 C LIG 1 -1.277 -0.319 1.229 0.00 0.00 -0.021 A ATOM 21 C LIG 1 -1.349 -1.669 0.836 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -1.614 -2.672 1.771 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.808 -2.338 3.109 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.132 -3.574 4.260 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -1.740 -1.010 3.519 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.474 -0.007 2.585 0.00 0.00 +0.007 A ENDBRANCH 4 20 BRANCH 1 28 ATOM 27 C LIG 1 4.468 -1.030 -1.000 0.00 0.00 +0.230 A ATOM 28 C LIG 1 3.797 0.128 -1.340 0.00 0.00 +0.097 A ATOM 29 C LIG 1 4.596 1.104 -1.892 0.00 0.00 +0.131 A ATOM 30 N LIG 1 5.934 0.994 -2.030 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 6.482 -0.152 -1.618 0.00 0.00 +0.216 A ATOM 32 N LIG 1 5.804 -1.187 -1.119 0.00 0.00 -0.179 NA BRANCH 31 33 ATOM 33 N LIG 1 7.846 -0.289 -1.759 0.00 0.00 -0.327 N ATOM 34 H LIG 1 8.087 -1.266 -1.847 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 8.175 0.333 -2.485 0.00 0.00 +0.145 HD ENDBRANCH 31 33 BRANCH 27 37 ATOM 36 C LIG 1 4.473 -3.266 -0.277 0.00 0.00 +0.279 C ATOM 37 O LIG 1 3.717 -2.081 -0.503 0.00 0.00 -0.479 OA ENDBRANCH 27 37 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 2.158 0.831 1.319 0.00 0.00 +0.083 C ATOM 39 C LIG 1 3.234 1.915 1.389 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.582 -0.436 2.058 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 6