REMARK Name = BDB020062 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.244 0.524 0.632 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.096 -0.579 0.500 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.409 -0.417 0.036 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.862 0.880 -0.257 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.030 2.002 -0.101 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.716 1.810 0.349 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.303 -1.574 -0.119 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -3.137 -2.559 -1.112 0.00 0.00 +0.151 A ATOM 9 N LIG 1 -3.979 -3.636 -1.216 0.00 0.00 -0.250 NA ATOM 10 C LIG 1 -5.006 -3.733 -0.346 0.00 0.00 +0.111 A ATOM 11 C LIG 1 -5.251 -2.808 0.648 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.389 -1.722 0.759 0.00 0.00 +0.012 A BRANCH 8 13 ATOM 13 C LIG 1 -1.998 -2.458 -2.121 0.00 0.00 +0.435 C ATOM 14 F LIG 1 -1.942 -1.249 -2.755 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.058 -3.384 -3.123 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -0.765 -2.630 -1.550 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.776 -0.813 0.725 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.356 -1.363 -0.010 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.162 0.365 1.086 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.708 1.268 1.709 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.193 -1.018 0.941 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 5.970 2.552 -1.307 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.319 1.203 -1.345 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.355 0.434 -2.508 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.005 0.887 -3.590 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.720 -0.801 -2.576 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.027 -1.286 -1.466 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.972 -0.540 -0.277 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.610 0.715 -0.239 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.519 -2.460 1.266 0.00 0.00 +0.014 C ATOM 31 C LIG 1 2.695 -3.652 0.824 0.00 0.00 +0.006 C ATOM 32 C LIG 1 2.688 -3.232 2.267 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.547 3.396 -0.382 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -3.445 3.837 0.663 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -4.820 3.736 0.649 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -5.626 3.358 -0.276 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -5.109 3.125 -1.120 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -5.345 4.129 1.875 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -4.186 4.448 2.589 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -3.067 4.279 1.899 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8