REMARK Name = BDB041863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.778 1.076 0.710 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.019 1.762 0.101 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.261 1.402 0.961 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.012 2.292 1.374 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.488 0.031 1.204 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.386 -0.820 1.021 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.313 -2.211 1.023 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.031 -2.611 1.262 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.296 -1.516 1.058 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.087 -0.373 0.872 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.921 1.551 -0.156 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.710 1.476 0.550 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.500 1.165 -0.102 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.468 0.923 -1.484 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.734 0.985 -2.191 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.922 1.290 -1.532 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.214 1.856 0.556 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.757 -0.038 0.299 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.825 0.642 1.044 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.383 0.166 1.816 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.237 0.368 -0.748 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.589 -1.384 2.129 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.114 -1.367 0.871 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 4.848 -2.615 0.051 0.00 0.00 +0.088 C ATOM 25 C LIG 1 3.529 -2.542 -0.742 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 5.953 -3.136 -0.785 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 7.039 -3.708 0.010 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 6.363 -2.206 -1.870 0.00 0.00 +0.108 C ATOM 29 C LIG 1 7.306 -2.902 -2.868 0.00 0.00 +0.181 C ATOM 30 O LIG 1 8.466 -2.237 -2.294 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 7.587 -1.326 -1.576 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.294 -3.183 0.680 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -5.407 -2.843 -0.102 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -6.341 -3.821 -0.451 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -6.161 -5.141 -0.038 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.040 -5.491 0.713 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.102 -4.519 1.063 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -2.897 3.224 0.065 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -3.335 3.708 0.840 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.885 3.893 -1.144 0.00 0.00 +0.264 C ATOM 41 O LIG 1 -2.809 3.304 -2.216 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.994 5.358 -1.049 0.00 0.00 +0.133 A ATOM 43 N LIG 1 -3.452 6.114 -2.131 0.00 0.00 -0.231 NA ATOM 44 C LIG 1 -3.461 7.405 -1.844 0.00 0.00 +0.182 A ATOM 45 S LIG 1 -2.915 7.786 -0.252 0.00 0.00 -0.071 S ATOM 46 C LIG 1 -2.653 6.121 0.056 0.00 0.00 +0.080 A BRANCH 44 47 ATOM 47 C LIG 1 -3.889 8.524 -2.756 0.00 0.00 +0.441 C ATOM 48 F LIG 1 -4.906 9.257 -2.222 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -4.326 8.088 -3.966 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -2.876 9.398 -3.004 0.00 0.00 -0.164 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 -5.642 -0.312 2.042 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.347 -0.126 3.525 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 12