REMARK Name = BDB005727 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.350 -0.234 0.985 0.00 0.00 +0.200 A ATOM 2 N LIG 1 0.177 -0.351 0.266 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -0.414 -1.552 0.620 0.00 0.00 +0.096 A ATOM 4 C LIG 1 0.404 -2.026 1.644 0.00 0.00 +0.095 A ATOM 5 C LIG 1 0.091 -3.204 2.324 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.062 -3.847 1.915 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -1.849 -3.407 0.905 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.544 -2.273 0.220 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.486 -1.214 1.843 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -1.520 -5.100 2.565 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.773 -5.733 3.485 0.00 0.00 -0.270 N ATOM 12 H LIG 1 0.138 -5.522 3.851 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -1.459 -6.823 3.860 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -1.083 -7.649 4.675 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -2.643 -6.853 3.173 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -2.641 -5.700 2.327 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.429 -1.950 -0.887 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.000 -1.984 -2.220 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -2.890 -1.674 -3.244 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -2.374 -1.690 -4.881 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.194 -1.345 -2.912 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.659 -1.317 -1.642 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -3.772 -1.642 -0.667 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 3.531 0.369 0.190 0.00 0.00 +0.162 C ATOM 25 N LIG 1 2.216 0.784 0.761 0.00 0.00 -0.289 N ATOM 26 C LIG 1 2.476 1.667 1.903 0.00 0.00 +0.109 C ATOM 27 C LIG 1 3.790 2.340 1.543 0.00 0.00 +0.021 C ATOM 28 C LIG 1 4.585 1.194 0.943 0.00 0.00 +0.033 C BRANCH 24 31 ATOM 29 N LIG 1 4.725 0.069 -1.937 0.00 0.00 -0.314 N ATOM 30 H LIG 1 5.492 -0.223 -1.344 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 3.601 0.617 -1.335 0.00 0.00 +0.234 C ATOM 32 O LIG 1 2.747 1.224 -1.978 0.00 0.00 -0.274 OA BRANCH 29 34 ATOM 33 C LIG 1 6.028 -0.673 -3.873 0.00 0.00 +0.024 C ATOM 34 C LIG 1 5.002 0.306 -3.338 0.00 0.00 +0.101 C ENDBRANCH 29 34 ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 -0.331 0.649 -0.659 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.568 1.411 -0.147 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -2.209 2.196 -1.301 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -3.427 2.992 -0.839 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -3.078 3.934 0.319 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -4.320 4.684 0.798 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -2.434 3.159 1.475 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.218 2.357 1.012 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7