REMARK Name = BDB030554 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.140 1.534 -0.602 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -1.158 1.372 0.377 0.00 0.00 +0.203 A ATOM 3 F LIG 1 -1.357 0.636 1.485 0.00 0.00 -0.198 F ATOM 4 C LIG 1 0.090 1.975 0.196 0.00 0.00 +0.159 A ATOM 5 N LIG 1 0.365 2.692 -0.904 0.00 0.00 -0.218 NA ATOM 6 C LIG 1 -0.625 2.808 -1.794 0.00 0.00 +0.225 A ATOM 7 N LIG 1 -1.850 2.272 -1.696 0.00 0.00 -0.218 NA ENDROOT BRANCH 4 8 ATOM 8 N LIG 1 1.095 1.734 1.152 0.00 0.00 -0.326 N ATOM 9 H LIG 1 0.699 1.791 2.089 0.00 0.00 +0.148 HD BRANCH 8 10 ATOM 10 C LIG 1 2.356 2.463 1.029 0.00 0.00 +0.109 C BRANCH 10 11 ATOM 11 C LIG 1 3.499 1.564 0.525 0.00 0.00 +0.037 C ATOM 12 C LIG 1 3.807 0.405 1.484 0.00 0.00 +0.133 C ATOM 13 C LIG 1 4.937 -0.485 0.919 0.00 0.00 +0.116 C ATOM 14 N LIG 1 4.614 -0.990 -0.418 0.00 0.00 -0.287 NA ATOM 15 C LIG 1 4.399 0.119 -1.355 0.00 0.00 +0.086 C ATOM 16 C LIG 1 3.252 1.020 -0.889 0.00 0.00 +0.023 C BRANCH 12 17 ATOM 17 O LIG 1 4.210 0.933 2.753 0.00 0.00 -0.390 OA ATOM 18 H LIG 1 4.272 0.177 3.362 0.00 0.00 +0.210 HD ENDBRANCH 12 17 BRANCH 14 19 ATOM 19 C LIG 1 5.558 -2.006 -0.960 0.00 0.00 +0.169 C BRANCH 19 20 ATOM 20 C LIG 1 5.537 -3.286 -0.093 0.00 0.00 +0.230 C ATOM 21 O LIG 1 4.663 -4.147 -0.173 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 6.540 -3.421 0.825 0.00 0.00 -0.328 N ATOM 23 H LIG 1 7.134 -2.625 1.040 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 6.465 -4.177 1.490 0.00 0.00 +0.145 HD ENDBRANCH 19 20 BRANCH 19 25 ATOM 25 C LIG 1 7.000 -1.563 -1.305 0.00 0.00 +0.184 C BRANCH 25 26 ATOM 26 O LIG 1 7.727 -1.074 -0.175 0.00 0.00 -0.393 OA ATOM 27 H LIG 1 8.560 -0.706 -0.522 0.00 0.00 +0.209 HD ENDBRANCH 25 26 ENDBRANCH 19 25 ENDBRANCH 14 19 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 4 8 BRANCH 1 28 ATOM 28 N LIG 1 -3.439 0.997 -0.522 0.00 0.00 -0.309 N BRANCH 28 30 ATOM 29 C LIG 1 -3.503 -0.504 -2.507 0.00 0.00 +0.024 C ATOM 30 C LIG 1 -4.073 0.736 -1.828 0.00 0.00 +0.103 C ENDBRANCH 28 30 BRANCH 28 31 ATOM 31 C LIG 1 -3.785 0.133 0.613 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 C LIG 1 -5.274 -0.131 0.740 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -5.786 -1.427 0.603 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -7.156 -1.664 0.733 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -8.043 -0.608 0.995 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -7.528 0.688 1.142 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -6.158 0.924 1.014 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -9.518 -0.875 1.156 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -9.976 -1.852 0.324 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -10.295 0.217 0.906 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -9.837 -1.278 2.416 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 13