REMARK Name = BDB037683 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.473 -1.037 1.260 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.839 -0.802 0.774 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -1.618 0.437 0.482 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -2.976 0.051 -0.148 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -3.631 -1.119 0.630 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -2.826 -2.258 0.841 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -4.813 -1.061 0.985 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.439 -2.046 0.810 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.400 -2.963 0.910 0.00 0.00 -0.218 N ATOM 10 N LIG 1 0.715 -2.350 1.394 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -0.758 1.291 -0.439 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.404 0.875 -1.737 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.378 1.688 -2.560 0.00 0.00 +0.038 A ATOM 14 C LIG 1 0.820 2.916 -2.091 0.00 0.00 +0.123 A ATOM 15 F LIG 1 1.581 3.688 -2.878 0.00 0.00 -0.205 F ATOM 16 C LIG 1 0.486 3.354 -0.817 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -0.308 2.549 0.003 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.318 -4.310 0.462 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.716 -5.131 0.933 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.836 -6.444 0.472 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.061 -6.935 -0.476 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.076 -6.116 -0.967 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.204 -4.803 -0.507 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -3.920 1.174 -0.171 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.470 1.319 0.666 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.280 1.784 -1.350 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -3.733 1.561 -2.423 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.392 2.768 -1.272 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.470 2.605 -0.392 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.502 3.559 -0.345 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -7.446 4.666 -1.208 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.380 4.820 -2.096 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.357 3.872 -2.131 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -8.669 3.369 0.593 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -8.289 2.885 1.809 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -9.587 2.490 0.108 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.350 4.521 0.850 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.450 -3.387 1.541 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -3.471 -3.190 3.052 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 1.529 -0.052 1.647 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 3.348 1.122 0.521 0.00 0.00 +0.241 C ATOM 42 N LIG 1 2.483 0.062 0.572 0.00 0.00 -0.306 N ATOM 43 H LIG 1 2.714 -0.785 0.069 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 3.313 2.070 1.298 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 4.118 0.556 -1.746 0.00 0.00 +0.019 C ATOM 46 C LIG 1 4.415 1.000 -0.512 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 5.780 1.508 -0.122 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 6.776 0.430 0.072 0.00 0.00 -0.294 NA ATOM 49 C LIG 1 6.456 -0.375 1.257 0.00 0.00 +0.105 C BRANCH 48 50 ATOM 50 C LIG 1 8.134 1.041 0.069 0.00 0.00 +0.108 C ATOM 51 C LIG 1 9.250 0.007 0.281 0.00 0.00 +0.181 C ATOM 52 O LIG 1 9.417 0.422 1.667 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 8.606 1.603 1.417 0.00 0.00 +0.181 C ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12