REMARK Name = BDB030510 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.086 -0.520 -1.290 0.00 0.00 +0.159 A ATOM 2 C LIG 1 1.247 0.224 -1.085 0.00 0.00 +0.203 A ATOM 3 F LIG 1 1.260 1.170 -0.132 0.00 0.00 -0.198 F ATOM 4 C LIG 1 2.365 -0.055 -1.870 0.00 0.00 +0.163 A ATOM 5 N LIG 1 2.308 -1.044 -2.790 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 1.149 -1.708 -2.916 0.00 0.00 +0.225 A ATOM 7 N LIG 1 0.033 -1.499 -2.209 0.00 0.00 -0.218 NA ENDROOT BRANCH 1 8 ATOM 8 N LIG 1 -1.025 -0.287 -0.450 0.00 0.00 -0.326 N ATOM 9 H LIG 1 -1.152 0.726 -0.348 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 -2.268 -0.926 -0.870 0.00 0.00 +0.109 C BRANCH 10 14 ATOM 11 N LIG 1 -5.821 0.082 1.335 0.00 0.00 -0.292 NA ATOM 12 C LIG 1 -4.950 1.232 1.040 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -3.784 0.923 0.069 0.00 0.00 +0.133 C ATOM 14 C LIG 1 -3.409 -0.568 0.100 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -4.650 -1.432 -0.206 0.00 0.00 +0.023 C ATOM 16 C LIG 1 -5.984 -0.767 0.159 0.00 0.00 +0.085 C BRANCH 13 17 ATOM 17 O LIG 1 -2.659 1.741 0.402 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 -2.385 1.491 1.306 0.00 0.00 +0.210 HD ENDBRANCH 13 17 BRANCH 11 19 ATOM 19 C LIG 1 -7.100 0.545 1.907 0.00 0.00 +0.180 C BRANCH 19 23 ATOM 20 N LIG 1 -9.032 -0.967 1.895 0.00 0.00 -0.328 N ATOM 21 H LIG 1 -9.203 -0.704 0.934 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -9.500 -1.790 2.252 0.00 0.00 +0.145 HD ATOM 23 C LIG 1 -7.880 -0.610 2.543 0.00 0.00 +0.225 C ATOM 24 O LIG 1 -7.540 -1.198 3.565 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 3.582 0.685 -1.759 0.00 0.00 -0.305 N BRANCH 25 26 ATOM 26 C LIG 1 3.708 1.916 -0.990 0.00 0.00 +0.075 C ATOM 27 C LIG 1 4.922 2.821 -1.347 0.00 0.00 +0.022 C ATOM 28 C LIG 1 4.036 3.526 -2.386 0.00 0.00 +0.004 C ATOM 29 C LIG 1 2.823 3.071 -1.556 0.00 0.00 +0.022 C ENDBRANCH 25 26 BRANCH 25 30 ATOM 30 C LIG 1 4.768 -0.179 -1.915 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 5.229 -0.769 -0.603 0.00 0.00 -0.012 A ATOM 32 C LIG 1 6.332 -0.255 0.068 0.00 0.00 +0.116 A ATOM 33 N LIG 1 6.802 -0.733 1.244 0.00 0.00 -0.251 NA ATOM 34 C LIG 1 6.149 -1.789 1.809 0.00 0.00 +0.144 A ATOM 35 C LIG 1 5.024 -2.357 1.209 0.00 0.00 +0.032 A ATOM 36 C LIG 1 4.569 -1.847 -0.006 0.00 0.00 +0.009 A BRANCH 34 37 ATOM 37 C LIG 1 6.633 -2.338 3.145 0.00 0.00 +0.434 C ATOM 38 F LIG 1 7.962 -2.139 3.380 0.00 0.00 -0.164 F ATOM 39 F LIG 1 6.445 -3.688 3.259 0.00 0.00 -0.164 F ATOM 40 F LIG 1 5.977 -1.791 4.210 0.00 0.00 -0.164 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 4 25 TORSDOF 11