REMARK Name = BDB005320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.470 0.585 0.414 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.566 -0.231 -0.286 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.665 0.299 -0.044 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.089 0.112 -0.406 0.00 0.00 +0.162 C ATOM 5 N LIG 1 -2.685 1.319 0.262 0.00 0.00 -0.238 N ATOM 6 C LIG 1 -1.718 2.045 1.028 0.00 0.00 +0.273 C ATOM 7 O LIG 1 -1.854 3.032 1.732 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.471 1.371 0.768 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.830 1.531 1.094 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.028 1.727 0.283 0.00 0.00 +0.127 A ATOM 11 N LIG 1 -5.031 1.348 -0.589 0.00 0.00 -0.253 N ATOM 12 C LIG 1 -4.940 0.681 -1.864 0.00 0.00 +0.174 C ATOM 13 N LIG 1 -6.251 1.812 -0.245 0.00 0.00 -0.175 NA ATOM 14 C LIG 1 -6.023 2.595 0.809 0.00 0.00 +0.062 A ATOM 15 C LIG 1 -7.135 3.319 1.467 0.00 0.00 +0.067 C ATOM 16 C LIG 1 -4.659 2.592 1.161 0.00 0.00 +0.068 A ENDBRANCH 5 10 BRANCH 4 17 ATOM 17 C LIG 1 -2.680 -1.187 0.118 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -2.798 -1.439 1.498 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -3.338 -2.640 1.965 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -3.764 -3.606 1.059 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 -4.424 -5.087 1.632 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -3.657 -3.380 -0.310 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -3.117 -2.179 -0.778 0.00 0.00 +0.007 A ENDBRANCH 4 17 BRANCH 1 25 ATOM 24 C LIG 1 3.756 0.535 -0.640 0.00 0.00 +0.230 A ATOM 25 C LIG 1 2.918 0.426 0.449 0.00 0.00 +0.097 A ATOM 26 C LIG 1 3.575 0.202 1.634 0.00 0.00 +0.131 A ATOM 27 N LIG 1 4.911 0.033 1.738 0.00 0.00 -0.222 NA ATOM 28 C LIG 1 5.646 0.122 0.617 0.00 0.00 +0.220 A ATOM 29 N LIG 1 5.095 0.371 -0.581 0.00 0.00 -0.179 NA BRANCH 28 30 ATOM 30 N LIG 1 7.025 -0.084 0.695 0.00 0.00 -0.306 N ATOM 31 C LIG 1 7.782 0.491 -0.404 0.00 0.00 +0.132 C ATOM 32 C LIG 1 7.581 0.086 2.029 0.00 0.00 +0.132 C ENDBRANCH 28 30 BRANCH 24 34 ATOM 33 C LIG 1 4.129 1.070 -2.896 0.00 0.00 +0.279 C ATOM 34 O LIG 1 3.177 0.799 -1.871 0.00 0.00 -0.479 OA ENDBRANCH 24 34 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.913 -1.415 -1.067 0.00 0.00 +0.083 C ATOM 36 C LIG 1 0.625 -2.709 -0.307 0.00 0.00 +0.030 C ATOM 37 C LIG 1 0.300 -1.411 -2.466 0.00 0.00 +0.030 C ENDBRANCH 2 35 TORSDOF 6