REMARK Name = BDB052523 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.616 -1.119 -0.822 0.00 0.00 -0.283 NA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.332 -1.036 -1.952 0.00 0.00 +0.120 C BRANCH 2 6 ATOM 3 C LIG 1 -4.003 1.060 -0.969 0.00 0.00 +0.122 A ATOM 4 C LIG 1 -3.551 0.017 -0.166 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -2.366 -0.658 -0.486 0.00 0.00 +0.008 A ATOM 6 C LIG 1 -1.611 -0.298 -1.611 0.00 0.00 -0.033 A ATOM 7 C LIG 1 -2.080 0.736 -2.427 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -3.263 1.406 -2.104 0.00 0.00 +0.046 A BRANCH 3 9 ATOM 9 O LIG 1 -5.124 1.817 -0.789 0.00 0.00 -0.475 OA BRANCH 9 11 ATOM 10 C LIG 1 -6.861 2.947 0.325 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -5.939 1.713 0.380 0.00 0.00 +0.200 C ATOM 12 C LIG 1 -6.838 0.470 0.286 0.00 0.00 +0.067 C BRANCH 11 13 ATOM 13 C LIG 1 -5.225 1.790 1.744 0.00 0.00 +0.348 C ATOM 14 O LIG 1 -5.426 1.069 2.711 0.00 0.00 -0.247 OA BRANCH 13 15 ATOM 15 O LIG 1 -4.303 2.773 1.819 0.00 0.00 -0.478 OA ATOM 16 H LIG 1 -3.899 2.663 2.705 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 3 9 ENDBRANCH 2 6 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 1.706 -2.063 -1.131 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 1.237 -3.479 -1.141 0.00 0.00 +0.119 A ATOM 19 O LIG 1 1.358 -4.160 -2.317 0.00 0.00 -0.467 OA ATOM 20 C LIG 1 0.875 -5.411 -2.099 0.00 0.00 +0.195 A ATOM 21 C LIG 1 0.448 -5.545 -0.799 0.00 0.00 +0.041 A ATOM 22 C LIG 1 0.681 -4.296 -0.177 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 23 ATOM 23 C LIG 1 1.148 0.222 -0.490 0.00 0.00 +0.181 C BRANCH 23 24 ATOM 24 C LIG 1 1.922 0.197 0.836 0.00 0.00 +0.227 C ATOM 25 N LIG 1 3.263 0.505 0.708 0.00 0.00 -0.310 N ATOM 26 H LIG 1 3.675 0.441 -0.214 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 1.406 -0.081 1.916 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 4.150 0.326 1.835 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 C LIG 1 5.501 0.938 1.573 0.00 0.00 -0.012 A ATOM 30 C LIG 1 6.448 0.344 0.723 0.00 0.00 +0.046 A ATOM 31 CL LIG 1 6.119 -1.134 -0.111 0.00 0.00 -0.083 Cl ATOM 32 C LIG 1 7.690 0.950 0.506 0.00 0.00 +0.020 A ATOM 33 C LIG 1 8.000 2.157 1.131 0.00 0.00 +0.001 A ATOM 34 C LIG 1 7.067 2.763 1.968 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.826 2.161 2.185 0.00 0.00 +0.006 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 12