REMARK Name = BDB030378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.192 0.747 -1.663 0.00 0.00 +0.061 A ATOM 2 C LIG 1 4.777 -0.013 -0.621 0.00 0.00 +0.082 A ATOM 3 C LIG 1 4.083 -0.057 0.599 0.00 0.00 +0.180 A ATOM 4 F LIG 1 4.546 -0.792 1.623 0.00 0.00 -0.200 F ATOM 5 C LIG 1 2.870 0.610 0.777 0.00 0.00 +0.164 A ATOM 6 F LIG 1 2.249 0.529 1.962 0.00 0.00 -0.202 F ATOM 7 C LIG 1 2.291 1.350 -0.255 0.00 0.00 -0.004 A ATOM 8 C LIG 1 2.960 1.409 -1.482 0.00 0.00 +0.021 A ENDROOT BRANCH 1 12 ATOM 9 N LIG 1 4.711 1.983 -3.704 0.00 0.00 -0.325 N ATOM 10 H LIG 1 4.423 2.847 -3.266 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 5.287 2.062 -4.535 0.00 0.00 +0.145 HD ATOM 12 C LIG 1 4.862 0.826 -2.990 0.00 0.00 +0.243 C ATOM 13 O LIG 1 5.547 -0.096 -3.418 0.00 0.00 -0.270 OA ENDBRANCH 1 12 BRANCH 2 14 ATOM 14 N LIG 1 6.032 -0.634 -0.817 0.00 0.00 -0.309 N ATOM 15 H LIG 1 6.219 -0.869 -1.800 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 7.117 -0.926 0.029 0.00 0.00 +0.067 A ATOM 17 C LIG 1 8.060 -1.885 -0.382 0.00 0.00 +0.145 A ATOM 18 F LIG 1 7.921 -2.467 -1.584 0.00 0.00 -0.204 F ATOM 19 C LIG 1 9.146 -2.252 0.409 0.00 0.00 +0.054 A ATOM 20 C LIG 1 9.305 -1.654 1.654 0.00 0.00 +0.016 A ATOM 21 I LIG 1 10.917 -2.177 2.856 0.00 0.00 -0.044 I ATOM 22 C LIG 1 8.388 -0.702 2.095 0.00 0.00 +0.016 A ATOM 23 C LIG 1 7.303 -0.343 1.285 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 2 14 BRANCH 7 24 ATOM 24 C LIG 1 0.959 2.033 -0.057 0.00 0.00 +0.076 C BRANCH 24 25 ATOM 25 C LIG 1 -0.217 1.093 -0.114 0.00 0.00 -0.006 A ATOM 26 C LIG 1 -0.942 0.793 1.043 0.00 0.00 +0.149 A ATOM 27 F LIG 1 -0.594 1.351 2.213 0.00 0.00 -0.203 F ATOM 28 C LIG 1 -2.029 -0.088 1.013 0.00 0.00 +0.084 A ATOM 29 C LIG 1 -2.416 -0.666 -0.193 0.00 0.00 +0.027 A ATOM 30 C LIG 1 -1.704 -0.377 -1.358 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -0.612 0.495 -1.321 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 N LIG 1 -2.787 -0.324 2.215 0.00 0.00 -0.204 N ATOM 33 H LIG 1 -2.200 -0.156 3.038 0.00 0.00 +0.175 HD BRANCH 32 34 ATOM 34 S LIG 1 -4.146 0.655 2.408 0.00 0.00 +0.109 S ATOM 35 O LIG 1 -3.864 1.988 1.939 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 -4.670 0.394 3.726 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 -5.187 -0.110 1.332 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 -5.413 -1.015 1.747 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 -6.415 0.665 1.024 0.00 0.00 +0.138 C BRANCH 39 40 ATOM 40 C LIG 1 -7.205 -0.006 -0.103 0.00 0.00 +0.134 C ATOM 41 O LIG 1 -8.365 0.783 -0.434 0.00 0.00 -0.375 OA ATOM 42 C LIG 1 -9.470 -0.102 -0.667 0.00 0.00 +0.160 C ATOM 43 C LIG 1 -8.912 -1.510 -0.688 0.00 0.00 +0.031 C ATOM 44 C LIG 1 -7.733 -1.392 0.244 0.00 0.00 +0.035 C ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 24 25 ENDBRANCH 7 24 TORSDOF 10