REMARK Name = BDB040919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.279 1.582 -0.353 0.00 0.00 +0.095 A ATOM 2 C LIG 1 -1.300 0.574 -0.204 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.051 0.599 0.415 0.00 0.00 +0.083 C ATOM 4 C LIG 1 0.544 -0.851 0.610 0.00 0.00 +0.172 C ATOM 5 C LIG 1 0.244 -1.734 -0.628 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -1.069 -1.690 -1.148 0.00 0.00 -0.254 N ATOM 7 O LIG 1 1.120 -2.475 -1.088 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -1.818 -0.541 -0.834 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -3.143 -0.222 -1.125 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -3.349 1.121 -1.013 0.00 0.00 -0.167 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 0.935 1.476 -0.467 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.151 1.235 -1.837 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.999 2.059 -2.581 0.00 0.00 +0.038 A ATOM 14 C LIG 1 2.640 3.124 -1.964 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.455 3.909 -2.681 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.451 3.384 -0.614 0.00 0.00 +0.038 A ATOM 17 C LIG 1 1.603 2.563 0.131 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -4.263 -1.066 -1.359 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -4.289 -2.378 -0.873 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -5.407 -3.184 -1.094 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -6.509 -2.679 -1.784 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.503 -1.362 -2.239 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -5.388 -0.551 -2.018 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 1.966 -0.951 0.938 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.532 -1.526 0.321 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.467 -0.495 2.133 0.00 0.00 +0.245 C ATOM 27 O LIG 1 1.760 -0.000 3.003 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 3.932 -0.645 2.337 0.00 0.00 +0.037 A ATOM 29 C LIG 1 4.832 -0.628 1.262 0.00 0.00 +0.016 A ATOM 30 C LIG 1 6.210 -0.760 1.489 0.00 0.00 -0.050 A ATOM 31 C LIG 1 7.168 -0.713 0.335 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.677 -0.887 2.803 0.00 0.00 +0.003 A ATOM 33 C LIG 1 5.784 -0.888 3.876 0.00 0.00 +0.001 A ATOM 34 C LIG 1 4.414 -0.763 3.645 0.00 0.00 +0.013 A ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 35 ATOM 35 C LIG 1 -1.342 -2.532 -2.321 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -1.364 -4.025 -2.013 0.00 0.00 +0.025 C ENDBRANCH 6 35 BRANCH 1 37 ATOM 37 C LIG 1 -2.216 3.010 0.097 0.00 0.00 +0.218 C BRANCH 37 38 ATOM 38 O LIG 1 -1.938 3.126 1.498 0.00 0.00 -0.361 OA BRANCH 38 39 ATOM 39 C LIG 1 -3.105 2.974 2.305 0.00 0.00 +0.248 C BRANCH 39 41 ATOM 40 C LIG 1 -4.413 5.292 2.508 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -3.825 4.250 2.416 0.00 0.00 -0.077 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9