REMARK Name = BDB011424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.824 0.030 -0.734 0.00 0.00 -0.336 N ATOM 2 C LIG 1 -0.449 0.516 -0.813 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.843 0.004 -0.697 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -2.598 1.246 -1.069 0.00 0.00 -0.254 N ATOM 5 C LIG 1 -1.743 2.357 -1.284 0.00 0.00 +0.253 C ATOM 6 O LIG 1 -2.000 3.510 -1.583 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.410 1.843 -1.128 0.00 0.00 +0.061 A ATOM 8 C LIG 1 0.920 2.243 -1.210 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.693 1.112 -0.952 0.00 0.00 +0.057 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -4.019 1.272 -1.226 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.726 2.482 -1.324 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -6.118 2.499 -1.472 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.943 4.008 -1.577 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.825 1.306 -1.529 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -8.158 1.297 -1.672 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -6.154 0.095 -1.440 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.762 0.081 -1.291 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.187 -0.486 0.702 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.086 0.359 1.823 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.408 -0.105 3.101 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.836 -1.419 3.273 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.230 -1.992 4.846 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.945 -2.272 2.178 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.622 -1.808 0.899 0.00 0.00 +0.007 A ENDBRANCH 3 18 BRANCH 9 25 ATOM 25 C LIG 1 3.153 1.026 -0.949 0.00 0.00 +0.078 A ATOM 26 C LIG 1 3.934 0.914 0.188 0.00 0.00 +0.228 A ATOM 27 N LIG 1 5.279 0.812 0.172 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 5.865 0.877 -1.024 0.00 0.00 +0.216 A ATOM 29 N LIG 1 5.219 0.987 -2.187 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 3.873 1.072 -2.123 0.00 0.00 +0.129 A BRANCH 28 31 ATOM 31 N LIG 1 7.237 0.778 -1.071 0.00 0.00 -0.327 N ATOM 32 H LIG 1 7.590 0.296 -0.257 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 7.535 0.451 -1.979 0.00 0.00 +0.145 HD ENDBRANCH 28 31 BRANCH 26 34 ATOM 34 O LIG 1 3.282 0.864 1.408 0.00 0.00 -0.479 OA ATOM 35 C LIG 1 4.157 1.006 2.522 0.00 0.00 +0.279 C ENDBRANCH 26 34 ENDBRANCH 9 25 BRANCH 1 36 ATOM 36 C LIG 1 1.253 -1.357 -0.538 0.00 0.00 +0.110 C ATOM 37 C LIG 1 0.547 -2.344 -1.475 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 1.175 -1.797 0.932 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 3.258 -2.820 1.448 0.00 0.00 +0.194 C ATOM 40 O LIG 1 1.881 -3.024 1.150 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8