REMARK Name = BDB020121 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.312 0.996 0.024 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.649 -0.346 -0.190 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.956 -0.799 0.049 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.916 0.117 0.510 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.588 1.459 0.756 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.277 1.888 0.508 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.324 -2.200 -0.192 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -2.025 -3.248 0.698 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -2.377 -4.547 0.436 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -3.045 -4.811 -0.706 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -3.389 -3.844 -1.628 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.023 -2.528 -1.365 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.290 -2.964 2.004 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -0.013 -2.522 1.805 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -1.901 -2.009 2.767 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.171 -4.051 2.821 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.764 0.927 -1.244 0.00 0.00 -0.305 N ATOM 18 H LIG 1 1.329 0.183 -1.768 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.064 1.514 -0.215 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.479 2.435 0.478 0.00 0.00 -0.270 OA BRANCH 17 22 ATOM 21 C LIG 1 3.574 2.638 -1.614 0.00 0.00 +0.033 C ATOM 22 C LIG 1 3.173 1.163 -1.538 0.00 0.00 +0.100 C BRANCH 22 23 ATOM 23 C LIG 1 4.062 0.324 -0.637 0.00 0.00 -0.027 A ATOM 24 C LIG 1 4.650 -0.852 -1.129 0.00 0.00 +0.006 A ATOM 25 C LIG 1 5.458 -1.646 -0.310 0.00 0.00 +0.013 A ATOM 26 C LIG 1 5.687 -1.290 1.027 0.00 0.00 +0.055 A ATOM 27 C LIG 1 5.102 -0.118 1.521 0.00 0.00 +0.013 A ATOM 28 C LIG 1 4.296 0.676 0.701 0.00 0.00 +0.006 A BRANCH 26 29 ATOM 29 C LIG 1 6.577 -2.136 1.903 0.00 0.00 +0.417 C ATOM 30 F LIG 1 7.889 -1.789 1.797 0.00 0.00 -0.166 F ATOM 31 F LIG 1 6.272 -2.046 3.228 0.00 0.00 -0.166 F ATOM 32 F LIG 1 6.518 -3.464 1.599 0.00 0.00 -0.166 F ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.634 2.437 1.245 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -4.459 2.901 0.151 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -5.651 2.341 -0.260 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -6.362 1.404 0.253 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -5.935 1.071 1.115 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -6.092 2.951 -1.429 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -5.079 3.887 -1.659 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -4.115 3.868 -0.749 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8