REMARK Name = BDB037511 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.116 -2.000 -1.119 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.852 -1.464 -0.838 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.623 -0.396 0.004 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.768 -0.420 0.271 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.359 -1.429 -0.398 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.718 0.469 0.522 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -2.988 0.229 -0.323 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.405 -1.877 -1.259 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.224 -1.272 -0.639 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.346 -1.774 -0.517 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.831 0.165 2.014 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.254 -1.078 2.521 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.345 -1.296 3.898 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.014 -0.277 4.779 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.102 -0.492 6.098 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.591 0.959 4.310 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.501 1.180 2.934 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.805 -2.496 -2.474 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.000 -2.416 -3.620 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.433 -2.987 -4.819 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.673 -3.622 -4.885 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.487 -3.684 -3.755 0.00 0.00 +0.002 A ATOM 23 C LIG 1 2.063 -3.113 -2.553 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.531 0.518 1.112 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.564 0.014 1.914 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.702 -1.402 2.261 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.286 1.726 1.064 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.612 0.973 2.322 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 4.455 0.535 3.462 0.00 0.00 +0.085 C ATOM 30 N LIG 1 5.119 0.177 4.346 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.501 1.397 1.129 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.238 0.230 0.457 0.00 0.00 +0.087 C BRANCH 32 33 ATOM 33 N LIG 1 6.149 0.678 -0.599 0.00 0.00 -0.297 NA ATOM 34 C LIG 1 5.441 1.268 -1.764 0.00 0.00 +0.116 C ATOM 35 C LIG 1 6.367 1.311 -2.999 0.00 0.00 +0.135 C ATOM 36 O LIG 1 6.635 -0.077 -3.454 0.00 0.00 -0.371 OA ATOM 37 C LIG 1 7.682 -0.093 -2.401 0.00 0.00 +0.135 C ATOM 38 C LIG 1 7.878 1.420 -2.676 0.00 0.00 +0.065 C ATOM 39 C LIG 1 7.026 -0.432 -1.046 0.00 0.00 +0.116 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 40 ATOM 40 N LIG 1 -4.196 0.804 0.267 0.00 0.00 -0.299 N ATOM 41 H LIG 1 -4.743 0.193 0.866 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.638 2.060 -0.067 0.00 0.00 +0.245 C ATOM 43 O LIG 1 -3.987 2.824 -0.772 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.972 2.471 0.457 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -6.253 3.840 0.558 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -7.510 4.287 1.000 0.00 0.00 +0.056 A ATOM 47 C LIG 1 -8.486 3.340 1.334 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -8.218 1.972 1.224 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -6.968 1.537 0.778 0.00 0.00 +0.013 A BRANCH 46 50 ATOM 50 C LIG 1 -7.801 5.770 1.062 0.00 0.00 +0.417 C ATOM 51 F LIG 1 -7.940 6.317 -0.175 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -8.951 6.076 1.732 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -6.812 6.472 1.683 0.00 0.00 -0.166 F ENDBRANCH 46 50 ENDBRANCH 42 44 ENDBRANCH 7 40 BRANCH 1 55 ATOM 54 C LIG 1 -2.301 -4.306 -0.220 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -2.341 -3.410 -1.452 0.00 0.00 +0.112 C ENDBRANCH 1 55 TORSDOF 12