REMARK Name = BDB005876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.557 -1.337 0.045 0.00 0.00 +0.118 A ATOM 2 N LIG 1 -0.728 -0.320 0.491 0.00 0.00 -0.325 N ATOM 3 C LIG 1 -1.412 0.880 0.354 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.606 0.511 -0.266 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -3.554 1.467 -0.620 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.220 2.770 -0.314 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.073 3.157 0.301 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.153 2.223 0.663 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.677 -0.841 -0.440 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.146 3.864 -0.651 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -3.814 5.121 -0.330 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -2.975 5.425 0.135 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.818 5.904 -0.744 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.880 7.117 -0.628 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.776 5.108 -1.327 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -5.289 3.762 -1.243 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.016 2.736 1.354 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.010 3.454 0.676 0.00 0.00 +0.033 A ATOM 19 C LIG 1 2.112 3.940 1.373 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.355 4.791 0.553 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.185 3.710 2.737 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.239 3.040 3.437 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.173 2.586 2.732 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.241 -2.811 0.106 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 -1.856 -3.531 -1.105 0.00 0.00 +0.173 C BRANCH 25 27 ATOM 26 C LIG 1 -1.929 -5.589 -2.254 0.00 0.00 +0.194 C ATOM 27 O LIG 1 -1.390 -4.885 -1.142 0.00 0.00 -0.382 OA ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 28 ATOM 28 C LIG 1 -1.773 -3.416 1.416 0.00 0.00 +0.173 C BRANCH 28 29 ATOM 29 O LIG 1 -1.027 -2.894 2.527 0.00 0.00 -0.382 OA ATOM 30 C LIG 1 -1.500 -3.421 3.761 0.00 0.00 +0.194 C ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 1 24 BRANCH 2 31 ATOM 31 C LIG 1 0.626 -0.492 0.995 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 1.719 -0.108 -0.020 0.00 0.00 +0.009 C ATOM 33 C LIG 1 1.816 -1.112 -1.180 0.00 0.00 +0.005 C ATOM 34 C LIG 1 2.937 -0.745 -2.152 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.288 -0.615 -1.438 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.379 -0.193 -2.421 0.00 0.00 +0.007 C ATOM 37 C LIG 1 4.195 0.379 -0.274 0.00 0.00 +0.003 C ATOM 38 C LIG 1 3.075 0.006 0.695 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9