REMARK Name = BDB019999 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.984 -0.847 -0.143 0.00 0.00 -0.013 A ATOM 2 C LIG 1 0.701 -1.346 0.101 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.425 -0.604 -0.276 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.275 0.623 -0.935 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.005 1.129 -1.200 0.00 0.00 -0.029 A ATOM 6 C LIG 1 2.126 0.393 -0.784 0.00 0.00 +0.013 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 5.095 -2.025 1.210 0.00 0.00 -0.268 N ATOM 8 N LIG 1 4.734 -3.199 0.659 0.00 0.00 -0.166 NA ATOM 9 C LIG 1 3.546 -2.946 0.067 0.00 0.00 +0.173 A ATOM 10 C LIG 1 3.158 -1.589 0.274 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.185 -1.031 1.005 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 2.789 -3.996 -0.702 0.00 0.00 +0.437 C ATOM 13 F LIG 1 2.281 -3.508 -1.868 0.00 0.00 -0.164 F ATOM 14 F LIG 1 1.734 -4.479 0.008 0.00 0.00 -0.164 F ATOM 15 F LIG 1 3.550 -5.072 -1.043 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 7.553 -2.203 1.040 0.00 0.00 +0.032 C ATOM 17 C LIG 1 6.354 -1.908 1.940 0.00 0.00 +0.101 C ATOM 18 C LIG 1 6.360 -2.791 3.186 0.00 0.00 +0.032 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 19 ATOM 19 C LIG 1 -1.769 -1.158 0.030 0.00 0.00 +0.245 C ATOM 20 N LIG 1 -2.732 -0.238 0.376 0.00 0.00 -0.304 N ATOM 21 H LIG 1 -2.479 0.728 0.517 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 -1.956 -2.368 -0.000 0.00 0.00 -0.270 OA BRANCH 20 23 ATOM 23 C LIG 1 -4.084 -0.640 0.711 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 -4.968 -0.746 -0.524 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -5.941 -1.760 -0.587 0.00 0.00 +0.046 A ATOM 26 C LIG 1 -6.770 -1.873 -1.700 0.00 0.00 +0.159 A ATOM 27 F LIG 1 -7.695 -2.842 -1.735 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -6.646 -0.987 -2.761 0.00 0.00 +0.158 A ATOM 29 F LIG 1 -7.449 -1.094 -3.830 0.00 0.00 -0.202 F ATOM 30 C LIG 1 -5.692 0.022 -2.725 0.00 0.00 +0.041 A ATOM 31 C LIG 1 -4.856 0.143 -1.611 0.00 0.00 +0.008 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -4.601 0.300 1.777 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -4.926 1.755 1.513 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -6.027 0.796 1.877 0.00 0.00 +0.006 C ENDBRANCH 23 32 ENDBRANCH 20 23 ENDBRANCH 3 19 BRANCH 5 35 ATOM 35 C LIG 1 1.187 2.459 -1.894 0.00 0.00 +0.142 C BRANCH 35 36 ATOM 36 N LIG 1 0.983 3.547 -0.956 0.00 0.00 -0.305 N ATOM 37 C LIG 1 2.003 4.033 -0.191 0.00 0.00 +0.149 C ATOM 38 N LIG 1 3.170 3.546 0.005 0.00 0.00 -0.280 NA ATOM 39 H LIG 1 3.655 4.197 0.635 0.00 0.00 +0.189 HD ATOM 40 S LIG 1 1.581 5.550 0.575 0.00 0.00 -0.089 S ATOM 41 C LIG 1 -0.142 5.428 -0.001 0.00 0.00 +0.096 C ATOM 42 C LIG 1 -0.076 4.511 -1.220 0.00 0.00 +0.118 C ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 9