REMARK Name = BDB037612 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.591 -2.161 0.313 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.348 -1.052 -0.090 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.845 0.234 -0.164 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.939 1.079 -0.475 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -3.053 0.342 -0.623 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 0.591 0.551 0.117 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.399 -0.713 -0.275 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.662 -0.948 -0.492 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.806 -1.970 0.410 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.555 -2.787 0.961 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.604 -1.940 -1.001 0.00 0.00 +0.114 C ATOM 12 C LIG 1 -3.012 -2.921 -2.016 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -4.092 -3.848 -2.569 0.00 0.00 +0.162 C ATOM 14 O LIG 1 -5.215 -4.005 -1.701 0.00 0.00 -0.380 OA ATOM 15 C LIG 1 -4.868 -4.011 -0.322 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -4.435 -2.614 0.097 0.00 0.00 +0.055 C ENDBRANCH 8 11 BRANCH 4 17 ATOM 17 C LIG 1 -1.913 2.544 -0.680 0.00 0.00 +0.268 C ATOM 18 N LIG 1 -3.064 3.297 -0.411 0.00 0.00 -0.284 N ATOM 19 C LIG 1 -4.191 2.800 0.373 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -0.892 3.095 -1.096 0.00 0.00 -0.268 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.070 4.706 -0.846 0.00 0.00 +0.176 C ATOM 22 C LIG 1 -2.539 5.615 0.265 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 C LIG 1 -4.400 5.173 -1.302 0.00 0.00 +0.085 C ATOM 24 N LIG 1 -5.449 5.541 -1.640 0.00 0.00 -0.195 NA ENDBRANCH 21 23 ENDBRANCH 18 21 ENDBRANCH 4 17 BRANCH 7 25 ATOM 25 N LIG 1 2.826 -0.642 0.043 0.00 0.00 -0.299 N ATOM 26 H LIG 1 3.183 -1.397 0.620 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 3.689 0.126 -0.701 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.318 0.837 -1.627 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 5.134 0.038 -0.351 0.00 0.00 +0.037 A ATOM 30 C LIG 1 6.077 0.370 -1.334 0.00 0.00 +0.025 A ATOM 31 C LIG 1 7.453 0.315 -1.058 0.00 0.00 +0.056 A ATOM 32 C LIG 1 7.871 -0.085 0.221 0.00 0.00 +0.012 A ATOM 33 C LIG 1 6.935 -0.401 1.208 0.00 0.00 +0.001 A ATOM 34 C LIG 1 5.569 -0.335 0.926 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 8.459 0.645 -2.133 0.00 0.00 +0.417 C ATOM 36 F LIG 1 8.690 -0.409 -2.963 0.00 0.00 -0.166 F ATOM 37 F LIG 1 8.068 1.675 -2.932 0.00 0.00 -0.166 F ATOM 38 F LIG 1 9.677 1.003 -1.636 0.00 0.00 -0.166 F ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 7 25 BRANCH 6 39 ATOM 39 C LIG 1 0.816 0.943 1.572 0.00 0.00 -0.001 C ATOM 40 C LIG 1 1.957 1.853 1.958 0.00 0.00 +0.004 C ATOM 41 C LIG 1 0.543 2.353 2.039 0.00 0.00 +0.004 C ENDBRANCH 6 39 BRANCH 1 43 ATOM 42 C LIG 1 -1.339 -3.107 2.472 0.00 0.00 +0.025 C ATOM 43 C LIG 1 -1.119 -3.344 0.984 0.00 0.00 +0.112 C ENDBRANCH 1 43 TORSDOF 9