REMARK Name = BDB005374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.999 -0.585 0.755 0.00 0.00 +0.147 A ATOM 2 N LIG 1 -0.064 -0.938 -0.093 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.152 -0.291 0.403 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.604 -0.150 0.161 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.963 0.715 1.328 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.851 1.042 2.146 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.814 1.655 3.200 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.735 0.391 1.503 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.594 0.253 1.706 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.294 1.152 1.576 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.565 2.403 2.159 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.569 3.272 2.391 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.878 2.812 2.398 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.204 4.353 3.101 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.946 1.991 2.044 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -6.697 0.762 1.440 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -5.382 0.347 1.205 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 18 C LIG 1 4.706 -0.480 0.166 0.00 0.00 -0.020 A ATOM 19 C LIG 1 3.376 -0.081 0.327 0.00 0.00 +0.022 A ATOM 20 C LIG 1 2.385 -1.027 0.610 0.00 0.00 +0.079 A ATOM 21 C LIG 1 2.786 -2.355 0.756 0.00 0.00 +0.225 A ATOM 22 N LIG 1 4.061 -2.776 0.591 0.00 0.00 -0.220 NA ATOM 23 C LIG 1 4.988 -1.834 0.312 0.00 0.00 +0.118 A BRANCH 21 24 ATOM 24 O LIG 1 1.809 -3.294 1.040 0.00 0.00 -0.479 OA ATOM 25 C LIG 1 2.336 -4.599 1.263 0.00 0.00 +0.279 C ENDBRANCH 21 24 BRANCH 18 26 ATOM 26 C LIG 1 5.783 0.508 -0.186 0.00 0.00 +0.132 C BRANCH 26 30 ATOM 27 C LIG 1 8.155 2.180 2.261 0.00 0.00 +0.128 C ATOM 28 N LIG 1 7.121 1.910 1.295 0.00 0.00 -0.318 N ATOM 29 H LIG 1 6.604 2.686 0.908 0.00 0.00 +0.148 HD ATOM 30 C LIG 1 6.882 0.625 0.856 0.00 0.00 +0.217 C ATOM 31 O LIG 1 7.527 -0.345 1.248 0.00 0.00 -0.275 OA ENDBRANCH 26 30 ENDBRANCH 18 26 ENDBRANCH 1 20 BRANCH 4 32 ATOM 32 C LIG 1 -2.949 0.515 -1.164 0.00 0.00 -0.021 A ATOM 33 C LIG 1 -2.467 1.800 -1.489 0.00 0.00 +0.007 A ATOM 34 C LIG 1 -2.804 2.407 -2.703 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.632 1.742 -3.611 0.00 0.00 +0.052 A ATOM 36 C LIG 1 -4.120 0.467 -3.300 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -3.784 -0.140 -2.085 0.00 0.00 +0.007 A BRANCH 35 38 ATOM 38 C LIG 1 -3.981 2.362 -4.854 0.00 0.00 +0.099 C ATOM 39 N LIG 1 -4.266 2.854 -5.865 0.00 0.00 -0.191 NA ENDBRANCH 35 38 ENDBRANCH 4 32 BRANCH 2 40 ATOM 40 C LIG 1 0.030 -1.793 -1.273 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.065 -0.986 -2.569 0.00 0.00 +0.030 C ATOM 42 C LIG 1 -1.035 -2.888 -1.308 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 8