REMARK Name = BDB062680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.697 0.298 -1.073 0.00 0.00 +0.149 C ATOM 2 C LIG 1 -0.196 -0.454 0.194 0.00 0.00 +0.061 C ATOM 3 C LIG 1 0.920 -1.441 -0.335 0.00 0.00 +0.037 C ATOM 4 C LIG 1 0.326 -1.727 -1.768 0.00 0.00 +0.067 C ATOM 5 N LIG 1 -0.143 -0.419 -2.246 0.00 0.00 -0.301 NA ATOM 6 H LIG 1 0.600 0.119 -2.685 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 0.113 0.410 1.410 0.00 0.00 -0.005 A ATOM 8 C LIG 1 -0.118 -0.113 2.695 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -0.581 -1.365 2.816 0.00 0.00 -0.204 F ATOM 10 C LIG 1 0.115 0.643 3.846 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -0.184 -0.019 5.406 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 0.586 1.947 3.736 0.00 0.00 +0.023 A ATOM 13 C LIG 1 0.824 2.487 2.475 0.00 0.00 +0.002 A ATOM 14 C LIG 1 0.598 1.726 1.323 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 1.016 -2.786 0.438 0.00 0.00 -0.003 A ATOM 16 C LIG 1 -0.133 -3.542 0.752 0.00 0.00 +0.129 A ATOM 17 F LIG 1 -1.348 -3.128 0.366 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -0.077 -4.755 1.437 0.00 0.00 +0.058 A ATOM 19 C LIG 1 1.153 -5.267 1.815 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 1.241 -6.763 2.657 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 2.317 -4.580 1.496 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.249 -3.362 0.806 0.00 0.00 +0.008 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -2.796 1.046 -0.075 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.168 1.478 0.596 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -2.252 0.336 -1.134 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -2.900 -0.188 -2.036 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 -4.425 1.992 1.413 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.156 1.248 0.243 0.00 0.00 +0.076 A ATOM 29 C LIG 1 -5.215 0.740 -0.514 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -6.536 0.984 -0.129 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -6.799 1.753 1.009 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -5.746 2.244 1.790 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 -3.536 2.949 3.408 0.00 0.00 +0.277 C ATOM 34 O LIG 1 -3.314 2.429 2.101 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 -8.184 2.042 1.446 0.00 0.00 +0.337 C ATOM 36 O LIG 1 -8.510 2.088 2.619 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 -9.026 2.302 0.425 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 -8.602 2.392 -0.449 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 39 ATOM 39 C LIG 1 2.300 -0.705 -0.492 0.00 0.00 +0.119 C BRANCH 39 40 ATOM 40 N LIG 1 2.925 -0.339 0.790 0.00 0.00 -0.189 NA ATOM 41 H LIG 1 2.637 -0.805 1.653 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 S LIG 1 4.534 0.138 0.821 0.00 0.00 +0.058 S ATOM 43 O LIG 1 5.244 -0.607 -0.194 0.00 0.00 -0.153 OA ATOM 44 O LIG 1 4.934 0.106 2.208 0.00 0.00 -0.153 OA BRANCH 42 45 ATOM 45 C LIG 1 4.431 1.835 0.318 0.00 0.00 +0.106 A ATOM 46 C LIG 1 4.231 2.827 1.282 0.00 0.00 +0.043 A ATOM 47 C LIG 1 4.172 4.168 0.885 0.00 0.00 +0.061 A ATOM 48 C LIG 1 4.327 4.500 -0.469 0.00 0.00 +0.015 A ATOM 49 C LIG 1 4.545 3.503 -1.422 0.00 0.00 +0.003 A ATOM 50 C LIG 1 4.603 2.167 -1.030 0.00 0.00 +0.028 A BRANCH 47 51 ATOM 51 C LIG 1 3.952 5.267 1.855 0.00 0.00 +0.337 C ATOM 52 O LIG 1 3.952 6.456 1.596 0.00 0.00 -0.245 OA BRANCH 51 53 ATOM 53 O LIG 1 3.719 4.822 3.101 0.00 0.00 -0.477 OA ATOM 54 H LIG 1 3.635 5.641 3.635 0.00 0.00 +0.295 HD ENDBRANCH 51 53 ENDBRANCH 47 51 ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 3 39 BRANCH 4 55 ATOM 55 C LIG 1 1.291 -2.400 -2.771 0.00 0.00 +0.025 C BRANCH 55 56 ATOM 56 C LIG 1 0.663 -3.064 -4.033 0.00 0.00 -0.036 C ATOM 57 C LIG 1 -0.136 -2.068 -4.888 0.00 0.00 +0.010 C ATOM 58 C LIG 1 -0.251 -4.238 -3.639 0.00 0.00 +0.010 C ATOM 59 C LIG 1 1.816 -3.622 -4.894 0.00 0.00 +0.010 C ENDBRANCH 55 56 ENDBRANCH 4 55 TORSDOF 15