REMARK Name = BDB025711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.469 0.118 -0.005 0.00 0.00 +0.056 A ATOM 2 C LIG 1 -0.708 1.411 -0.526 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.389 2.214 -0.845 0.00 0.00 +0.064 A ATOM 4 C LIG 1 1.686 1.742 -0.644 0.00 0.00 +0.133 A ATOM 5 F LIG 1 2.700 2.554 -0.986 0.00 0.00 -0.205 F ATOM 6 C LIG 1 1.950 0.466 -0.123 0.00 0.00 +0.022 A ATOM 7 C LIG 1 0.839 -0.338 0.197 0.00 0.00 +0.036 A ENDROOT BRANCH 2 8 ATOM 8 N LIG 1 -2.050 1.823 -0.733 0.00 0.00 -0.326 N ATOM 9 C LIG 1 -2.402 3.143 -0.144 0.00 0.00 +0.123 C ATOM 10 C LIG 1 -2.716 4.220 -1.224 0.00 0.00 +0.071 C ATOM 11 C LIG 1 -2.914 5.588 -0.560 0.00 0.00 +0.026 C ATOM 12 N LIG 1 -3.787 3.823 -2.177 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -5.132 4.278 -1.834 0.00 0.00 +0.105 C ATOM 14 C LIG 1 -3.796 2.358 -2.410 0.00 0.00 +0.103 C ATOM 15 C LIG 1 -2.436 1.675 -2.161 0.00 0.00 +0.120 C ENDBRANCH 2 8 BRANCH 6 16 ATOM 16 C LIG 1 3.323 -0.019 0.084 0.00 0.00 +0.021 A ATOM 17 C LIG 1 4.351 0.762 0.571 0.00 0.00 +0.124 A ATOM 18 N LIG 1 5.619 0.336 0.772 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 5.907 -0.941 0.475 0.00 0.00 +0.218 A ATOM 20 N LIG 1 4.981 -1.785 -0.004 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 3.727 -1.312 -0.185 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 7.188 -1.403 0.698 0.00 0.00 -0.295 N ATOM 23 C LIG 1 7.628 -2.628 0.025 0.00 0.00 +0.136 C ATOM 24 C LIG 1 8.900 -2.350 -0.793 0.00 0.00 +0.179 C ATOM 25 O LIG 1 9.996 -1.845 -0.015 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 9.579 -1.090 1.135 0.00 0.00 +0.179 C ATOM 27 C LIG 1 8.220 -0.397 0.958 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 6 16 BRANCH 1 29 ATOM 28 C LIG 1 -1.704 -1.943 0.719 0.00 0.00 +0.248 C ATOM 29 N LIG 1 -1.621 -0.632 0.308 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -2.473 -0.110 0.117 0.00 0.00 +0.155 HD ATOM 31 O LIG 1 -0.772 -2.732 0.824 0.00 0.00 -0.270 OA BRANCH 28 39 ATOM 32 C LIG 1 -5.005 -5.708 0.740 0.00 0.00 +0.047 C ATOM 33 C LIG 1 -4.666 -4.278 1.030 0.00 0.00 -0.014 A ATOM 34 C LIG 1 -5.644 -3.406 1.518 0.00 0.00 +0.129 A ATOM 35 F LIG 1 -6.884 -3.870 1.737 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -5.361 -2.063 1.791 0.00 0.00 -0.014 A ATOM 37 C LIG 1 -6.438 -1.163 2.317 0.00 0.00 +0.047 C ATOM 38 C LIG 1 -4.073 -1.575 1.531 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -3.086 -2.426 1.012 0.00 0.00 +0.038 A ATOM 40 C LIG 1 -3.383 -3.776 0.774 0.00 0.00 +0.019 A ENDBRANCH 28 39 ENDBRANCH 1 29 TORSDOF 5