REMARK Name = BDB005282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.409 0.253 0.516 0.00 0.00 +0.161 C ATOM 2 N LIG 1 -2.254 1.289 -0.155 0.00 0.00 -0.250 N ATOM 3 C LIG 1 -1.527 2.099 -1.066 0.00 0.00 +0.272 C ATOM 4 O LIG 1 -1.887 3.076 -1.700 0.00 0.00 -0.268 OA ATOM 5 C LIG 1 -0.183 1.574 -1.012 0.00 0.00 +0.150 A ATOM 6 N LIG 1 1.018 1.848 -1.567 0.00 0.00 -0.222 NA ATOM 7 C LIG 1 1.869 1.023 -0.964 0.00 0.00 +0.149 A ATOM 8 N LIG 1 1.199 0.170 -0.072 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -0.107 0.549 -0.121 0.00 0.00 +0.077 A ENDROOT BRANCH 2 10 ATOM 10 C LIG 1 -3.639 1.456 0.131 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.548 1.902 -0.843 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -4.152 2.066 -2.115 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.902 2.070 -0.540 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -7.015 2.596 -1.746 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.377 1.785 0.738 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.496 1.317 1.710 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.140 1.148 1.406 0.00 0.00 +0.026 A ENDBRANCH 2 10 BRANCH 1 21 ATOM 18 C LIG 1 -2.914 -3.730 -0.178 0.00 0.00 +0.126 A ATOM 19 C LIG 1 -2.625 -2.920 -1.270 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -2.134 -1.632 -1.050 0.00 0.00 +0.009 A ATOM 21 C LIG 1 -1.927 -1.152 0.259 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -2.236 -1.995 1.344 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -2.727 -3.284 1.128 0.00 0.00 +0.042 A BRANCH 18 25 ATOM 24 C LIG 1 -3.809 -6.097 -0.567 0.00 0.00 +0.135 C ATOM 25 N LIG 1 -3.401 -5.012 -0.392 0.00 0.00 -0.350 NA ENDBRANCH 18 25 ENDBRANCH 1 21 BRANCH 7 26 ATOM 26 C LIG 1 3.298 1.016 -1.247 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.292 1.291 -0.326 0.00 0.00 +0.230 A ATOM 28 N LIG 1 5.611 1.274 -0.612 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.942 0.993 -1.874 0.00 0.00 +0.216 A ATOM 30 N LIG 1 5.071 0.760 -2.857 0.00 0.00 -0.222 NA ATOM 31 C LIG 1 3.763 0.787 -2.523 0.00 0.00 +0.131 A BRANCH 29 32 ATOM 32 N LIG 1 7.281 0.981 -2.197 0.00 0.00 -0.327 N ATOM 33 H LIG 1 7.390 1.161 -3.187 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 7.796 1.574 -1.563 0.00 0.00 +0.145 HD ENDBRANCH 29 32 BRANCH 27 35 ATOM 35 O LIG 1 3.900 1.576 0.973 0.00 0.00 -0.479 OA ATOM 36 C LIG 1 4.974 1.994 1.810 0.00 0.00 +0.279 C ENDBRANCH 27 35 ENDBRANCH 7 26 BRANCH 8 37 ATOM 37 C LIG 1 1.803 -0.906 0.708 0.00 0.00 +0.083 C ATOM 38 C LIG 1 1.457 -0.833 2.194 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.512 -2.284 0.116 0.00 0.00 +0.030 C ENDBRANCH 8 37 TORSDOF 7