REMARK Name = BDB027386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.704 -0.766 -0.510 0.00 0.00 -0.003 A ATOM 2 C LIG 1 -0.988 -1.255 0.597 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -1.405 -2.502 1.088 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -2.421 -3.255 0.599 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -3.091 -2.782 -0.469 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -2.756 -1.554 -1.038 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -4.181 -3.643 -0.975 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.529 -3.688 -2.337 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.563 -4.512 -2.781 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -5.868 -4.528 -4.087 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -6.269 -5.307 -1.890 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -7.262 -6.095 -2.324 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.946 -5.294 -0.541 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -4.909 -4.470 -0.091 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 0.061 -0.524 1.187 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.355 -0.650 0.450 0.00 0.00 +0.133 C ATOM 17 C LIG 1 2.570 -0.023 1.237 0.00 0.00 +0.075 C ATOM 18 C LIG 1 2.050 1.028 2.244 0.00 0.00 +0.031 C ATOM 19 C LIG 1 1.015 0.469 3.223 0.00 0.00 +0.021 C ATOM 20 C LIG 1 0.208 -0.691 2.645 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.571 0.534 0.209 0.00 0.00 +0.069 A ATOM 22 N LIG 1 4.341 -0.392 -0.428 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.223 0.051 -1.351 0.00 0.00 +0.217 A ATOM 24 F LIG 1 5.976 -0.869 -1.971 0.00 0.00 -0.184 F ATOM 25 C LIG 1 5.386 1.376 -1.695 0.00 0.00 +0.104 A ATOM 26 C LIG 1 4.594 2.300 -1.043 0.00 0.00 +0.123 A ATOM 27 C LIG 1 3.685 1.894 -0.075 0.00 0.00 +0.070 A BRANCH 26 28 ATOM 28 O LIG 1 4.721 3.615 -1.385 0.00 0.00 -0.507 OA ATOM 29 H LIG 1 4.049 4.144 -0.915 0.00 0.00 +0.292 HD ENDBRANCH 26 28 ENDBRANCH 17 21 BRANCH 17 30 ATOM 30 N LIG 1 3.253 -1.080 2.046 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 3.676 -1.724 1.367 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 4.060 -0.654 2.503 0.00 0.00 +0.119 HD ENDBRANCH 17 30 ENDBRANCH 2 15 BRANCH 1 33 ATOM 33 C LIG 1 -1.391 0.510 -1.260 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 0.703 4.681 -0.024 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -0.188 3.603 0.117 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.117 3.276 1.084 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 -1.638 2.133 0.680 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -1.060 1.690 -0.479 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -0.155 2.640 -0.875 0.00 0.00 +0.166 A ATOM 40 N LIG 1 0.604 2.639 -1.983 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 1.401 3.723 -2.024 0.00 0.00 +0.225 A ATOM 42 N LIG 1 1.529 4.702 -1.100 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 0.796 5.707 0.895 0.00 0.00 -0.341 N ATOM 44 H LIG 1 1.620 6.286 0.838 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 0.348 5.547 1.790 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8