REMARK Name = BDB021878 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.200 -0.986 -0.360 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.049 -2.082 -0.590 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.553 -3.305 -0.193 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -0.557 -3.366 -0.069 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.152 -1.936 -1.111 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.239 -4.539 -0.159 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.622 -4.671 -0.317 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -4.229 -5.933 -0.256 0.00 0.00 +0.061 A ATOM 9 CL LIG 1 -5.944 -6.013 -0.462 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -3.454 -7.074 -0.030 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -4.132 -8.660 0.057 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -2.075 -6.947 0.139 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -1.473 -5.687 0.079 0.00 0.00 +0.025 A ENDBRANCH 3 6 BRANCH 1 17 ATOM 14 N LIG 1 2.814 0.260 -0.110 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 2.144 -0.449 -1.205 0.00 0.00 +0.086 C ATOM 16 C LIG 1 1.205 -1.565 -0.754 0.00 0.00 +0.038 C ATOM 17 C LIG 1 0.150 -1.076 0.261 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.634 0.169 1.021 0.00 0.00 +0.038 C ATOM 19 C LIG 1 2.149 0.128 1.193 0.00 0.00 +0.086 C BRANCH 14 20 ATOM 20 C LIG 1 4.253 -0.010 -0.045 0.00 0.00 +0.085 C BRANCH 20 21 ATOM 21 C LIG 1 5.066 0.982 0.806 0.00 0.00 +0.028 C BRANCH 21 22 ATOM 22 C LIG 1 5.102 2.408 0.247 0.00 0.00 +0.090 C BRANCH 22 24 ATOM 23 C LIG 1 2.965 3.873 0.895 0.00 0.00 +0.004 C ATOM 24 C LIG 1 3.921 3.207 0.604 0.00 0.00 -0.106 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 C LIG 1 -1.644 0.304 -0.923 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -2.249 1.268 0.087 0.00 0.00 -0.009 A ATOM 27 C LIG 1 -1.925 2.648 0.153 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -2.543 3.439 1.134 0.00 0.00 +0.023 A ATOM 29 C LIG 1 -3.477 2.904 2.023 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -3.820 1.564 1.943 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -3.217 0.758 0.981 0.00 0.00 +0.007 A BRANCH 27 32 ATOM 32 N LIG 1 -1.000 3.210 -0.766 0.00 0.00 -0.282 N ATOM 33 H LIG 1 -0.670 2.607 -1.500 0.00 0.00 +0.155 HD ATOM 34 C LIG 1 -0.460 4.482 -0.755 0.00 0.00 +0.241 C ATOM 35 O LIG 1 -0.648 5.369 0.067 0.00 0.00 -0.271 OA BRANCH 34 36 ATOM 36 C LIG 1 0.468 4.697 -1.907 0.00 0.00 +0.060 C ATOM 37 C LIG 1 1.071 5.879 -2.086 0.00 0.00 +0.013 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 10