REMARK Name = BDB020073 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.006 0.473 0.145 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -1.033 -0.931 0.233 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -0.021 -1.648 0.896 0.00 0.00 -0.015 A ATOM 4 C LIG 1 1.067 -0.943 1.427 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.123 0.447 1.300 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.088 1.157 0.688 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.120 -3.106 1.037 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -0.689 -3.735 2.160 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -0.780 -5.102 2.259 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -0.315 -5.851 1.239 0.00 0.00 +0.111 A ATOM 11 C LIG 1 0.257 -5.317 0.102 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.355 -3.932 0.004 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.221 -2.903 3.324 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -0.245 -2.178 3.946 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.176 -2.000 2.952 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.802 -3.645 4.314 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 5 17 ATOM 17 C LIG 1 2.247 1.179 1.901 0.00 0.00 +0.245 C ATOM 18 N LIG 1 3.230 1.697 1.101 0.00 0.00 -0.304 N ATOM 19 H LIG 1 3.981 2.079 1.663 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 2.291 1.315 3.119 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.537 1.357 -0.284 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 5.012 1.572 -0.604 0.00 0.00 -0.025 A ATOM 23 C LIG 1 5.699 0.615 -1.372 0.00 0.00 +0.027 A ATOM 24 C LIG 1 7.049 0.790 -1.703 0.00 0.00 +0.060 A ATOM 25 CL LIG 1 7.806 -0.440 -2.652 0.00 0.00 -0.082 Cl ATOM 26 C LIG 1 7.731 1.931 -1.273 0.00 0.00 +0.059 A ATOM 27 CL LIG 1 9.390 2.219 -1.644 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 7.059 2.892 -0.517 0.00 0.00 +0.022 A ATOM 29 C LIG 1 5.712 2.718 -0.186 0.00 0.00 +0.007 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 2.615 2.071 -1.250 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.047 3.103 -2.277 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.257 3.534 -1.079 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 5 17 BRANCH 1 33 ATOM 33 C LIG 1 -2.112 1.239 -0.552 0.00 0.00 +0.159 C BRANCH 33 40 ATOM 34 N LIG 1 -4.409 0.296 -2.373 0.00 0.00 -0.268 NA ATOM 35 H LIG 1 -3.479 0.507 -2.725 0.00 0.00 +0.190 HD ATOM 36 C LIG 1 -4.447 0.391 -1.089 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -5.558 0.162 -0.261 0.00 0.00 -0.314 N ATOM 38 C LIG 1 -5.264 0.491 1.050 0.00 0.00 +0.107 A ATOM 39 C LIG 1 -3.969 0.835 1.105 0.00 0.00 +0.107 A ATOM 40 N LIG 1 -3.431 0.756 -0.185 0.00 0.00 -0.313 N BRANCH 37 41 ATOM 41 C LIG 1 -6.919 0.121 -0.772 0.00 0.00 +0.090 C ATOM 42 C LIG 1 -7.415 -1.040 -1.591 0.00 0.00 +0.027 C ATOM 43 C LIG 1 -7.955 -0.820 -0.211 0.00 0.00 +0.027 C ENDBRANCH 37 41 ENDBRANCH 33 40 ENDBRANCH 1 33 TORSDOF 9