REMARK Name = BDB020035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.565 -0.396 0.331 0.00 0.00 -0.013 A ATOM 2 C LIG 1 1.482 -1.063 -0.247 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.432 -0.332 -0.812 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.472 1.069 -0.828 0.00 0.00 +0.018 A ATOM 5 C LIG 1 1.556 1.755 -0.260 0.00 0.00 -0.026 A ATOM 6 C LIG 1 2.599 1.006 0.314 0.00 0.00 +0.014 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 5.663 -1.841 1.429 0.00 0.00 -0.271 N ATOM 8 N LIG 1 4.877 -2.583 2.226 0.00 0.00 -0.167 NA ATOM 9 C LIG 1 3.623 -2.162 1.954 0.00 0.00 +0.173 A ATOM 10 C LIG 1 3.640 -1.144 0.951 0.00 0.00 +0.032 A ATOM 11 C LIG 1 4.973 -0.961 0.650 0.00 0.00 +0.117 A BRANCH 9 12 ATOM 12 C LIG 1 2.412 -2.716 2.653 0.00 0.00 +0.437 C ATOM 13 F LIG 1 1.541 -1.734 3.022 0.00 0.00 -0.164 F ATOM 14 F LIG 1 2.704 -3.408 3.788 0.00 0.00 -0.164 F ATOM 15 F LIG 1 1.709 -3.564 1.852 0.00 0.00 -0.164 F ENDBRANCH 9 12 BRANCH 7 17 ATOM 16 C LIG 1 7.558 -3.172 0.588 0.00 0.00 +0.029 C ATOM 17 C LIG 1 7.102 -2.020 1.466 0.00 0.00 +0.140 C ENDBRANCH 7 17 ENDBRANCH 1 10 BRANCH 3 18 ATOM 18 C LIG 1 -0.698 -1.077 -1.423 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -1.942 -0.519 -1.242 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -2.052 0.233 -0.579 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 -0.487 -2.123 -2.021 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.145 -1.186 -1.696 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 -4.195 -0.147 -2.066 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -4.875 0.613 -1.091 0.00 0.00 +0.054 A ATOM 25 C LIG 1 -5.813 1.583 -1.460 0.00 0.00 +0.155 A ATOM 26 C LIG 1 -6.053 1.804 -2.818 0.00 0.00 +0.165 A ATOM 27 F LIG 1 -6.938 2.735 -3.205 0.00 0.00 -0.202 F ATOM 28 C LIG 1 -5.388 1.073 -3.797 0.00 0.00 +0.042 A ATOM 29 C LIG 1 -4.461 0.102 -3.423 0.00 0.00 +0.008 A BRANCH 25 30 ATOM 30 O LIG 1 -6.522 2.371 -0.594 0.00 0.00 -0.492 OA ATOM 31 C LIG 1 -6.483 2.022 0.783 0.00 0.00 +0.277 C ENDBRANCH 25 30 ENDBRANCH 22 23 BRANCH 22 32 ATOM 32 C LIG 1 -3.643 -2.119 -0.617 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -4.625 -3.219 -0.944 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -3.205 -3.565 -0.597 0.00 0.00 +0.006 C ENDBRANCH 22 32 ENDBRANCH 19 22 ENDBRANCH 3 18 BRANCH 5 35 ATOM 35 C LIG 1 1.617 3.268 -0.317 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 1.868 3.854 0.990 0.00 0.00 -0.322 N ATOM 37 C LIG 1 3.109 4.311 1.400 0.00 0.00 +0.166 A ATOM 38 N LIG 1 4.247 4.353 0.812 0.00 0.00 -0.277 NA ATOM 39 H LIG 1 4.183 3.978 -0.132 0.00 0.00 +0.189 HD ATOM 40 S LIG 1 2.986 4.919 3.074 0.00 0.00 -0.059 S ATOM 41 C LIG 1 1.289 4.514 3.127 0.00 0.00 +0.066 A ATOM 42 C LIG 1 0.887 3.977 1.969 0.00 0.00 +0.095 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 10