REMARK Name = BDB041734 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.655 -1.484 0.119 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.818 -1.500 -1.000 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.683 -0.734 -1.141 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.350 -0.826 -2.503 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -2.172 -1.646 -3.163 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -1.096 0.072 -0.050 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.134 0.368 1.048 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.884 -2.258 -2.172 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.300 -0.650 1.196 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.017 -0.579 2.206 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.110 -0.689 0.496 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.228 0.064 0.908 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.351 -0.543 1.489 0.00 0.00 -0.030 A ATOM 14 C LIG 1 2.364 -1.934 1.642 0.00 0.00 +0.005 A ATOM 15 C LIG 1 1.267 -2.696 1.246 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.144 -2.078 0.693 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.528 0.282 1.943 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.657 0.120 1.057 0.00 0.00 -0.307 N ATOM 19 H LIG 1 4.596 0.573 0.147 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 5.719 -0.676 1.358 0.00 0.00 +0.241 C ATOM 21 O LIG 1 5.818 -1.301 2.410 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 6.772 -0.821 0.317 0.00 0.00 +0.024 C ATOM 23 C LIG 1 7.650 -2.039 0.413 0.00 0.00 +0.041 C ATOM 24 C LIG 1 8.829 -1.694 -0.488 0.00 0.00 +0.010 C ATOM 25 C LIG 1 8.316 -0.631 -1.452 0.00 0.00 +0.043 C ATOM 26 C LIG 1 7.152 -0.042 -0.712 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 6.555 1.229 -1.149 0.00 0.00 +0.335 C ATOM 28 O LIG 1 5.365 1.490 -1.074 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 7.516 2.036 -1.659 0.00 0.00 -0.465 OA ATOM 30 C LIG 1 7.034 3.297 -2.114 0.00 0.00 +0.280 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 31 ATOM 31 C LIG 1 -3.356 -3.582 -2.391 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.421 -4.504 -1.337 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -3.851 -5.812 -1.581 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.194 -6.209 -2.874 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.097 -5.305 -3.931 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.668 -3.997 -3.694 0.00 0.00 +0.028 A ENDBRANCH 8 31 BRANCH 7 37 ATOM 37 N LIG 1 -2.786 1.685 0.889 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.799 1.702 0.881 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.079 2.856 1.050 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -0.856 2.896 1.141 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.867 4.115 1.064 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.138 4.191 1.649 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -4.848 5.406 1.648 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.257 6.542 1.072 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -2.985 6.469 0.500 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.291 5.259 0.500 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -6.207 5.504 2.299 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -6.887 4.322 2.288 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -6.129 5.883 3.604 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -7.025 6.408 1.692 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 7 37 BRANCH 1 52 ATOM 51 C LIG 1 -6.073 -1.003 -0.203 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -5.013 -2.042 0.155 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 11