REMARK Name = BDB021683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.098 -0.684 0.615 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.694 0.523 0.222 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -3.063 0.552 0.401 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -3.512 -0.352 0.367 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -1.050 1.452 -0.255 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.918 1.665 0.269 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -3.470 2.987 0.232 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -4.382 4.044 0.117 0.00 0.00 +0.061 A ATOM 9 CL LIG 1 -3.750 5.654 0.079 0.00 0.00 -0.082 Cl ATOM 10 C LIG 1 -5.754 3.781 0.046 0.00 0.00 +0.059 A ATOM 11 CL LIG 1 -6.936 5.032 -0.095 0.00 0.00 -0.082 Cl ATOM 12 C LIG 1 -6.207 2.462 0.094 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.293 1.410 0.209 0.00 0.00 +0.025 A ENDBRANCH 3 6 BRANCH 1 17 ATOM 14 N LIG 1 3.101 -0.375 -0.512 0.00 0.00 -0.300 NA ATOM 15 C LIG 1 2.732 -0.361 0.902 0.00 0.00 +0.086 C ATOM 16 C LIG 1 1.262 -0.049 1.191 0.00 0.00 +0.038 C ATOM 17 C LIG 1 0.337 -0.919 0.336 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.705 -0.812 -1.150 0.00 0.00 +0.038 C ATOM 19 C LIG 1 2.182 -1.141 -1.352 0.00 0.00 +0.086 C BRANCH 14 20 ATOM 20 C LIG 1 3.594 0.880 -1.101 0.00 0.00 +0.054 C ATOM 21 C LIG 1 2.741 2.126 -0.838 0.00 0.00 +0.024 C BRANCH 20 22 ATOM 22 C LIG 1 5.051 1.160 -0.651 0.00 0.00 +0.018 C BRANCH 22 24 ATOM 23 C LIG 1 7.453 0.392 -0.633 0.00 0.00 +0.004 C ATOM 24 C LIG 1 6.024 0.032 -1.010 0.00 0.00 -0.002 C ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 1 25 ATOM 25 C LIG 1 -1.697 -1.520 1.665 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -2.685 -2.532 1.149 0.00 0.00 -0.012 A ATOM 27 C LIG 1 -3.811 -2.850 1.905 0.00 0.00 +0.115 A ATOM 28 N LIG 1 -4.756 -3.738 1.525 0.00 0.00 -0.263 NA ATOM 29 C LIG 1 -4.562 -4.368 0.347 0.00 0.00 +0.111 A ATOM 30 C LIG 1 -3.467 -4.145 -0.469 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -2.515 -3.216 -0.058 0.00 0.00 +0.008 A ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 7