REMARK Name = BDB037965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.687 -3.409 0.405 0.00 0.00 -0.299 N ATOM 2 C LIG 1 1.706 -1.969 0.648 0.00 0.00 +0.110 C ATOM 3 C LIG 1 0.974 -1.249 -0.478 0.00 0.00 +0.050 C ATOM 4 C LIG 1 -0.460 -1.771 -0.639 0.00 0.00 +0.122 C ATOM 5 C LIG 1 -0.735 -3.039 0.174 0.00 0.00 +0.050 C ATOM 6 C LIG 1 0.416 -4.029 0.032 0.00 0.00 +0.110 C ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 5.049 -3.866 -0.788 0.00 0.00 +0.147 A ATOM 8 C LIG 1 5.043 -5.201 -1.166 0.00 0.00 +0.099 A ATOM 9 CL LIG 1 6.419 -6.009 -1.810 0.00 0.00 -0.078 Cl ATOM 10 C LIG 1 3.861 -5.874 -0.984 0.00 0.00 +0.137 A ATOM 11 N LIG 1 2.751 -5.306 -0.476 0.00 0.00 -0.221 NA ATOM 12 C LIG 1 2.819 -4.011 -0.124 0.00 0.00 +0.220 A ATOM 13 N LIG 1 3.942 -3.289 -0.272 0.00 0.00 -0.198 NA BRANCH 7 14 ATOM 14 N LIG 1 6.230 -3.101 -0.990 0.00 0.00 -0.298 N ATOM 15 H LIG 1 7.042 -3.667 -0.764 0.00 0.00 +0.154 HD BRANCH 14 24 ATOM 16 C LIG 1 9.762 1.821 -0.118 0.00 0.00 +0.186 A ATOM 17 C LIG 1 8.659 2.856 -0.096 0.00 0.00 +0.293 A ATOM 18 O LIG 1 8.952 4.035 0.116 0.00 0.00 -0.264 OA ATOM 19 N LIG 1 7.354 2.424 -0.319 0.00 0.00 -0.308 N ATOM 20 C LIG 1 6.292 3.420 -0.325 0.00 0.00 +0.152 C ATOM 21 C LIG 1 7.034 1.048 -0.509 0.00 0.00 +0.052 A ATOM 22 C LIG 1 8.062 0.100 -0.486 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.772 -1.267 -0.644 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.456 -1.722 -0.810 0.00 0.00 +0.033 A ATOM 25 C LIG 1 5.447 -0.762 -0.883 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.725 0.603 -0.719 0.00 0.00 +0.028 A ATOM 27 C LIG 1 9.446 0.528 -0.301 0.00 0.00 +0.061 A BRANCH 16 28 ATOM 28 O LIG 1 11.040 2.320 0.059 0.00 0.00 -0.479 OA BRANCH 28 29 ATOM 29 C LIG 1 12.128 1.412 0.058 0.00 0.00 +0.303 C BRANCH 29 31 ATOM 30 C LIG 1 13.485 3.267 1.248 0.00 0.00 +0.089 C ATOM 31 C LIG 1 13.438 2.166 0.220 0.00 0.00 +0.167 C ATOM 32 O LIG 1 14.447 1.832 -0.405 0.00 0.00 -0.294 OA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 16 28 ENDBRANCH 14 24 ENDBRANCH 7 14 ENDBRANCH 1 12 BRANCH 4 33 ATOM 33 O LIG 1 -1.363 -0.744 -0.211 0.00 0.00 -0.370 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.524 -0.515 -1.047 0.00 0.00 +0.153 C ATOM 35 C LIG 1 -3.729 -1.457 -0.859 0.00 0.00 +0.138 C ATOM 36 N LIG 1 -4.568 -0.296 -0.956 0.00 0.00 -0.325 N ATOM 37 C LIG 1 -3.495 0.587 -0.580 0.00 0.00 +0.138 C BRANCH 36 38 ATOM 38 C LIG 1 -5.923 -0.189 -0.578 0.00 0.00 +0.031 A ATOM 39 C LIG 1 -6.476 1.063 -0.267 0.00 0.00 +0.037 A ATOM 40 C LIG 1 -7.811 1.111 0.087 0.00 0.00 +0.051 A ATOM 41 C LIG 1 -8.651 2.250 0.446 0.00 0.00 +0.255 C ATOM 42 N LIG 1 -9.892 1.749 0.732 0.00 0.00 -0.222 N ATOM 43 C LIG 1 -9.945 0.396 0.531 0.00 0.00 +0.254 C ATOM 44 O LIG 1 -10.893 -0.360 0.624 0.00 0.00 -0.270 OA ATOM 45 O LIG 1 -8.269 3.405 0.474 0.00 0.00 -0.270 OA ATOM 46 C LIG 1 -8.601 -0.020 0.137 0.00 0.00 +0.050 A ATOM 47 C LIG 1 -8.103 -1.266 -0.178 0.00 0.00 +0.015 A ATOM 48 C LIG 1 -6.752 -1.339 -0.542 0.00 0.00 +0.024 A BRANCH 42 49 ATOM 49 C LIG 1 -11.044 2.600 0.982 0.00 0.00 +0.171 C ATOM 50 C LIG 1 -11.870 2.724 -0.303 0.00 0.00 +0.240 C ATOM 51 O LIG 1 -11.424 2.511 -1.430 0.00 0.00 -0.273 OA ATOM 52 N LIG 1 -13.168 3.157 -0.136 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -13.713 3.254 -0.983 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -13.856 3.316 1.042 0.00 0.00 +0.219 C ATOM 55 O LIG 1 -15.040 3.643 1.044 0.00 0.00 -0.275 OA ATOM 56 C LIG 1 -13.069 3.130 2.320 0.00 0.00 +0.098 C ATOM 57 C LIG 1 -11.934 2.133 2.131 0.00 0.00 +0.041 C ENDBRANCH 42 49 ENDBRANCH 36 38 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10