REMARK Name = BDB030522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.561 0.178 0.238 0.00 0.00 +0.159 A ATOM 2 C LIG 1 -0.609 0.870 -0.076 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -0.572 2.208 -0.181 0.00 0.00 -0.198 F ATOM 4 C LIG 1 -1.774 0.142 -0.311 0.00 0.00 +0.163 A ATOM 5 N LIG 1 -1.742 -1.208 -0.258 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.571 -1.789 0.037 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.584 -1.163 0.283 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 1.758 0.913 0.433 0.00 0.00 -0.326 N ATOM 9 H LIG 1 1.548 1.706 1.038 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.906 0.144 0.927 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 6.095 -0.038 0.963 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 5.774 0.899 -0.132 0.00 0.00 +0.116 C ATOM 13 C LIG 1 4.560 0.452 -0.986 0.00 0.00 +0.133 C ATOM 14 C LIG 1 3.654 -0.539 -0.237 0.00 0.00 +0.037 C ATOM 15 C LIG 1 4.484 -1.744 0.262 0.00 0.00 +0.023 C ATOM 16 C LIG 1 5.959 -1.420 0.527 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 5.047 -0.189 -2.174 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.290 -0.245 -2.786 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 7.372 0.277 1.625 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 9.184 -1.149 0.783 0.00 0.00 -0.328 N ATOM 21 H LIG 1 9.928 -1.304 0.113 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 8.647 -1.952 1.088 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 8.611 0.096 0.744 0.00 0.00 +0.225 C ATOM 24 O LIG 1 9.106 0.992 0.060 0.00 0.00 -0.275 OA ENDBRANCH 19 23 ENDBRANCH 11 19 ENDBRANCH 10 14 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 4 25 ATOM 25 N LIG 1 -3.031 0.766 -0.590 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 -3.262 2.192 -0.518 0.00 0.00 +0.081 C ATOM 27 C LIG 1 -3.160 2.764 0.921 0.00 0.00 +0.059 C ATOM 28 C LIG 1 -4.321 3.709 0.540 0.00 0.00 +0.170 C ATOM 29 F LIG 1 -3.951 4.883 -0.017 0.00 0.00 -0.245 F ATOM 30 C LIG 1 -4.754 2.615 -0.458 0.00 0.00 +0.059 C ENDBRANCH 25 26 BRANCH 25 31 ATOM 31 C LIG 1 -3.792 0.009 -1.612 0.00 0.00 +0.142 C BRANCH 31 32 ATOM 32 C LIG 1 -5.054 -0.638 -1.064 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.122 -1.149 0.242 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -6.283 -1.771 0.711 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -7.405 -1.905 -0.117 0.00 0.00 +0.017 A ATOM 36 C LIG 1 -7.335 -1.417 -1.430 0.00 0.00 +0.009 A ATOM 37 C LIG 1 -6.172 -0.793 -1.898 0.00 0.00 +0.005 A BRANCH 35 38 ATOM 38 C LIG 1 -8.644 -2.607 0.380 0.00 0.00 +0.372 C ATOM 39 F LIG 1 -9.775 -2.257 -0.301 0.00 0.00 -0.204 F ATOM 40 F LIG 1 -8.912 -2.348 1.693 0.00 0.00 -0.204 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 4 25 TORSDOF 11