REMARK Name = BDB005686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.202 -1.180 -0.629 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.417 -0.036 -0.648 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.237 1.047 -0.383 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.459 0.457 -0.070 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.547 1.228 0.340 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.326 2.590 0.408 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.150 3.177 0.084 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.089 2.437 -0.334 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.416 -0.898 -0.229 0.00 0.00 -0.214 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.393 3.525 0.846 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -5.654 3.111 1.053 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -6.075 2.207 0.942 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.361 4.190 1.422 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.554 4.200 1.680 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.523 5.272 1.454 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.235 4.790 1.063 0.00 0.00 -0.053 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 0.086 3.194 -0.728 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.525 3.245 -2.058 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.656 3.987 -2.387 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.222 4.039 -4.006 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 2.318 4.668 -1.378 0.00 0.00 +0.130 A ATOM 22 N LIG 1 1.921 4.660 -0.084 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 0.805 3.944 0.203 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -0.886 -3.578 -0.080 0.00 0.00 +0.102 C ATOM 25 N LIG 1 -0.696 -2.393 -0.957 0.00 0.00 -0.294 N ATOM 26 C LIG 1 -0.496 -2.715 -2.372 0.00 0.00 +0.136 C ATOM 27 C LIG 1 0.728 -3.641 -2.513 0.00 0.00 +0.179 C ATOM 28 O LIG 1 0.859 -4.636 -1.484 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 -0.372 -4.864 -0.790 0.00 0.00 +0.182 C BRANCH 24 31 ATOM 30 C LIG 1 -3.399 -3.998 -0.574 0.00 0.00 +0.006 C ATOM 31 C LIG 1 -2.307 -3.794 0.470 0.00 0.00 +0.021 C ENDBRANCH 24 31 ENDBRANCH 1 25 BRANCH 2 32 ATOM 32 C LIG 1 1.028 -0.043 -0.813 0.00 0.00 +0.128 C BRANCH 32 33 ATOM 33 C LIG 1 1.810 -0.609 0.392 0.00 0.00 +0.009 C ATOM 34 C LIG 1 1.778 0.325 1.620 0.00 0.00 +0.005 C ATOM 35 C LIG 1 3.009 1.224 1.696 0.00 0.00 +0.003 C ATOM 36 C LIG 1 4.314 0.414 1.807 0.00 0.00 -0.014 C ATOM 37 C LIG 1 4.756 0.263 3.263 0.00 0.00 +0.007 C ATOM 38 C LIG 1 4.206 -0.967 1.139 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.253 -0.934 -0.049 0.00 0.00 +0.005 C ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 6