REMARK Name = BDB011885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.575 -0.200 0.300 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.672 -0.813 0.125 0.00 0.00 -0.284 N ATOM 3 C LIG 1 1.742 -0.291 1.027 0.00 0.00 +0.193 C ATOM 4 C LIG 1 2.948 -1.217 1.187 0.00 0.00 -0.015 A ATOM 5 C LIG 1 3.173 -2.294 0.314 0.00 0.00 -0.040 A ATOM 6 C LIG 1 4.320 -3.087 0.454 0.00 0.00 +0.004 A ATOM 7 C LIG 1 5.231 -2.832 1.478 0.00 0.00 +0.000 A ATOM 8 C LIG 1 5.006 -1.781 2.361 0.00 0.00 +0.000 A ATOM 9 C LIG 1 2.188 -2.568 -0.782 0.00 0.00 +0.054 C ATOM 10 C LIG 1 3.875 -0.978 2.216 0.00 0.00 +0.006 A ATOM 11 C LIG 1 0.783 -2.204 -0.319 0.00 0.00 +0.113 C ATOM 12 O LIG 1 -0.688 0.804 1.015 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 2.233 1.118 0.552 0.00 0.00 +0.242 C ATOM 14 N LIG 1 2.138 1.292 -0.821 0.00 0.00 -0.280 N ATOM 15 H LIG 1 1.961 0.446 -1.350 0.00 0.00 +0.155 HD ATOM 16 O LIG 1 2.800 1.892 1.322 0.00 0.00 -0.273 OA BRANCH 14 17 ATOM 17 C LIG 1 2.482 2.440 -1.573 0.00 0.00 +0.088 A ATOM 18 C LIG 1 2.749 2.280 -2.945 0.00 0.00 +0.065 A ATOM 19 CL LIG 1 2.684 0.716 -3.691 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 3.099 3.370 -3.751 0.00 0.00 +0.022 A ATOM 21 C LIG 1 3.173 4.647 -3.200 0.00 0.00 +0.004 A ATOM 22 C LIG 1 2.883 4.829 -1.851 0.00 0.00 +0.040 A ATOM 23 C LIG 1 2.534 3.738 -1.051 0.00 0.00 +0.146 A ATOM 24 F LIG 1 2.167 4.008 0.209 0.00 0.00 -0.203 F ENDBRANCH 14 17 ENDBRANCH 3 13 BRANCH 1 25 ATOM 25 C LIG 1 -1.816 -0.731 -0.471 0.00 0.00 +0.162 C BRANCH 25 27 ATOM 26 C LIG 1 -3.309 -1.452 1.366 0.00 0.00 +0.230 C ATOM 27 N LIG 1 -2.969 -0.523 0.402 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.204 0.432 0.668 0.00 0.00 +0.150 HD ATOM 29 O LIG 1 -2.833 -2.584 1.393 0.00 0.00 -0.274 OA BRANCH 26 30 ATOM 30 C LIG 1 -4.281 -0.904 2.443 0.00 0.00 +0.137 C ATOM 31 C LIG 1 -5.179 -2.030 2.951 0.00 0.00 +0.034 C BRANCH 30 33 ATOM 32 C LIG 1 -5.700 1.032 2.910 0.00 0.00 +0.101 C ATOM 33 N LIG 1 -5.048 0.236 1.880 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -5.747 -0.126 1.231 0.00 0.00 +0.122 HD ENDBRANCH 30 33 ENDBRANCH 26 30 ENDBRANCH 25 27 BRANCH 25 35 ATOM 35 C LIG 1 -2.038 -0.026 -1.831 0.00 0.00 +0.012 C ATOM 36 C LIG 1 -1.061 -0.518 -2.900 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.990 1.504 -1.755 0.00 0.00 +0.009 C ENDBRANCH 25 35 ENDBRANCH 1 25 TORSDOF 7