REMARK Name = BDB020003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.499 -0.326 -0.559 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.236 -0.871 -0.811 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.121 -0.436 -0.084 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.260 0.575 0.876 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.521 1.131 1.140 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.637 0.657 0.428 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 5.138 -2.078 -2.247 0.00 0.00 -0.271 N ATOM 8 N LIG 1 5.544 -0.848 -2.603 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 4.633 -0.018 -2.050 0.00 0.00 +0.173 A ATOM 10 C LIG 1 3.652 -0.760 -1.323 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.008 -2.081 -1.486 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 4.692 1.478 -2.220 0.00 0.00 +0.437 C ATOM 13 F LIG 1 3.466 2.014 -2.475 0.00 0.00 -0.164 F ATOM 14 F LIG 1 5.499 1.875 -3.242 0.00 0.00 -0.164 F ATOM 15 F LIG 1 5.156 2.097 -1.099 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 7.073 -3.528 -1.776 0.00 0.00 +0.029 C ATOM 17 C LIG 1 5.891 -3.239 -2.683 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -1.201 -1.045 -0.393 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.076 -1.158 0.663 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -1.790 -0.912 1.597 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -1.441 -1.440 -1.527 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.425 -1.666 0.491 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -4.423 -0.540 0.259 0.00 0.00 -0.027 A ATOM 24 C LIG 1 -5.472 -0.731 -0.662 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -6.418 0.275 -0.907 0.00 0.00 -0.015 A ATOM 26 C LIG 1 -7.545 0.055 -1.869 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -6.319 1.472 -0.200 0.00 0.00 +0.126 A ATOM 28 F LIG 1 -7.224 2.442 -0.395 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -5.294 1.687 0.715 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -4.348 0.687 0.942 0.00 0.00 +0.008 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 -3.739 -2.563 1.667 0.00 0.00 +0.014 C ATOM 32 C LIG 1 -3.968 -2.051 3.072 0.00 0.00 +0.006 C ATOM 33 C LIG 1 -5.102 -2.685 2.313 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 34 ATOM 34 C LIG 1 1.685 2.240 2.159 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 2.130 3.471 1.528 0.00 0.00 -0.322 N ATOM 36 C LIG 1 3.438 3.895 1.622 0.00 0.00 +0.166 A ATOM 37 N LIG 1 4.430 3.390 2.260 0.00 0.00 -0.277 NA ATOM 38 H LIG 1 5.238 3.995 2.069 0.00 0.00 +0.189 HD ATOM 39 S LIG 1 3.656 5.376 0.665 0.00 0.00 -0.059 S ATOM 40 C LIG 1 1.978 5.326 0.171 0.00 0.00 +0.066 A ATOM 41 C LIG 1 1.346 4.275 0.713 0.00 0.00 +0.095 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9