REMARK Name = BDB030920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.259 -1.023 2.199 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.668 -2.209 2.765 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.858 -2.692 2.274 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.579 -2.084 1.312 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.098 -0.937 0.821 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.951 -0.390 1.223 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.553 0.952 0.737 0.00 0.00 +0.057 A ATOM 8 C LIG 1 4.231 1.150 2.096 0.00 0.00 +0.086 A ATOM 9 CL LIG 1 5.310 1.965 3.175 0.00 0.00 -0.079 Cl ATOM 10 C LIG 1 3.003 0.673 2.580 0.00 0.00 +0.067 A ATOM 11 C LIG 1 2.089 0.009 1.764 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.967 -0.343 2.579 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.214 0.145 3.847 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.418 -0.181 0.408 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.448 0.741 3.839 0.00 0.00 -0.359 N ATOM 16 H LIG 1 2.891 1.186 4.632 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.644 0.291 -0.090 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.333 1.369 -0.978 0.00 0.00 +0.405 C ATOM 19 N LIG 1 5.793 1.439 0.272 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.382 1.909 0.949 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.850 0.859 -1.977 0.00 0.00 -0.226 OA BRANCH 18 22 ATOM 22 O LIG 1 7.549 1.978 -0.942 0.00 0.00 -0.450 OA BRANCH 22 24 ATOM 23 C LIG 1 9.084 0.736 -2.345 0.00 0.00 +0.048 C ATOM 24 C LIG 1 8.274 2.008 -2.181 0.00 0.00 +0.230 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 25 ATOM 25 C LIG 1 0.080 -2.940 3.816 0.00 0.00 +0.421 C ATOM 26 F LIG 1 1.403 -3.103 3.541 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.396 -4.205 4.017 0.00 0.00 -0.166 F ATOM 28 F LIG 1 0.012 -2.340 5.036 0.00 0.00 -0.166 F ENDBRANCH 2 25 BRANCH 5 29 ATOM 29 N LIG 1 -2.782 -0.237 -0.161 0.00 0.00 -0.309 N ATOM 30 H LIG 1 -2.096 0.399 -0.556 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.510 -1.059 -1.136 0.00 0.00 +0.087 C ATOM 32 C LIG 1 -3.611 -0.278 -2.471 0.00 0.00 +0.103 C ATOM 33 N LIG 1 -4.457 0.918 -2.340 0.00 0.00 -0.309 NA ATOM 34 H LIG 1 -4.040 1.488 -1.600 0.00 0.00 +0.123 HD ATOM 35 C LIG 1 -5.844 0.586 -1.942 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -6.260 1.518 -0.787 0.00 0.00 +0.027 C ATOM 37 C LIG 1 -6.746 0.880 -3.152 0.00 0.00 +0.027 C ATOM 38 C LIG 1 -6.029 -0.893 -1.522 0.00 0.00 +0.023 C ATOM 39 C LIG 1 -4.917 -1.389 -0.597 0.00 0.00 +0.025 C ENDBRANCH 29 31 ENDBRANCH 5 29 TORSDOF 7