REMARK Name = BDB056215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.337 -1.375 1.643 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -0.680 -0.705 0.425 0.00 0.00 +0.034 C ATOM 3 C LIG 1 0.843 -0.955 0.409 0.00 0.00 +0.072 C ATOM 4 C LIG 1 1.472 -0.587 1.774 0.00 0.00 +0.099 C ATOM 5 N LIG 1 0.816 -1.265 2.900 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 0.951 -2.272 2.817 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.620 -0.958 2.934 0.00 0.00 +0.093 C ENDROOT BRANCH 3 8 ATOM 8 N LIG 1 1.453 -0.437 -0.838 0.00 0.00 -0.283 NA ATOM 9 C LIG 1 1.866 0.981 -0.983 0.00 0.00 +0.033 C ATOM 10 C LIG 1 2.024 1.300 -2.499 0.00 0.00 +0.029 C ATOM 11 C LIG 1 0.828 2.004 -0.475 0.00 0.00 +0.029 C ATOM 12 C LIG 1 3.223 1.262 -0.287 0.00 0.00 +0.135 C ATOM 13 N LIG 1 4.238 0.214 -0.450 0.00 0.00 -0.267 N ATOM 14 C LIG 1 3.933 -1.069 -0.897 0.00 0.00 +0.234 C ATOM 15 O LIG 1 4.784 -1.950 -1.056 0.00 0.00 -0.274 OA ATOM 16 C LIG 1 2.501 -1.351 -1.354 0.00 0.00 +0.181 C BRANCH 13 17 ATOM 17 C LIG 1 5.551 0.513 0.040 0.00 0.00 +0.055 A ATOM 18 C LIG 1 6.203 -0.240 1.036 0.00 0.00 +0.062 A ATOM 19 CL LIG 1 5.425 -1.506 1.927 0.00 0.00 -0.082 Cl ATOM 20 C LIG 1 7.501 0.097 1.440 0.00 0.00 +0.022 A ATOM 21 C LIG 1 8.158 1.187 0.871 0.00 0.00 +0.002 A ATOM 22 C LIG 1 7.517 1.951 -0.099 0.00 0.00 +0.002 A ATOM 23 C LIG 1 6.222 1.620 -0.508 0.00 0.00 +0.025 A ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 26 ATOM 24 N LIG 1 -3.569 -1.535 0.684 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -3.083 -1.947 -0.100 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -2.815 -1.007 1.714 0.00 0.00 +0.218 C ATOM 27 O LIG 1 -3.292 -0.309 2.603 0.00 0.00 -0.275 OA BRANCH 24 28 ATOM 28 C LIG 1 -4.936 -1.091 0.444 0.00 0.00 +0.103 C BRANCH 28 29 ATOM 29 C LIG 1 -4.895 0.102 -0.502 0.00 0.00 -0.027 A ATOM 30 C LIG 1 -5.008 1.401 0.027 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -4.939 2.519 -0.805 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -4.746 2.346 -2.169 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -4.675 3.419 -2.968 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.616 1.076 -2.716 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -4.684 -0.045 -1.885 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 37 ATOM 36 C LIG 1 -7.267 -1.929 -0.179 0.00 0.00 +0.006 C ATOM 37 C LIG 1 -5.790 -2.275 -0.046 0.00 0.00 +0.024 C ENDBRANCH 28 37 ENDBRANCH 24 28 ENDBRANCH 1 26 TORSDOF 6