REMARK Name = BDB016631 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 6.165 -1.101 0.149 0.00 0.00 +0.061 A ATOM 2 C LIG 1 5.061 -1.510 -0.633 0.00 0.00 +0.045 A ATOM 3 C LIG 1 3.911 -0.740 -0.411 0.00 0.00 +0.097 A ATOM 4 C LIG 1 3.922 0.358 0.529 0.00 0.00 +0.063 A ATOM 5 C LIG 1 2.667 0.906 0.523 0.00 0.00 +0.221 A ATOM 6 O LIG 1 2.139 1.949 1.168 0.00 0.00 -0.474 OA ATOM 7 C LIG 1 0.709 2.018 1.156 0.00 0.00 +0.251 C ATOM 8 C LIG 1 0.121 1.753 -0.245 0.00 0.00 +0.121 C ATOM 9 N LIG 1 -1.335 1.639 -0.315 0.00 0.00 -0.276 NA ATOM 10 C LIG 1 -1.732 0.212 -0.259 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -2.715 -0.182 0.824 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.900 -0.632 0.233 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -4.982 -1.069 0.967 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -4.855 -1.052 2.355 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.673 -0.608 2.973 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.169 -1.585 3.333 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -3.809 -0.566 -1.148 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.535 -0.822 -1.802 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.589 -0.168 2.205 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -0.406 -0.596 -0.214 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -2.575 -0.075 -1.557 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.240 0.111 -2.717 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 0.612 0.403 -0.795 0.00 0.00 +0.141 C ATOM 24 N LIG 1 1.979 0.154 -0.394 0.00 0.00 -0.227 N ATOM 25 C LIG 1 4.994 0.796 1.298 0.00 0.00 +0.016 A ATOM 26 N LIG 1 2.690 -0.838 -0.962 0.00 0.00 -0.168 NA ATOM 27 C LIG 1 6.140 0.010 1.062 0.00 0.00 +0.016 A ENDROOT BRANCH 20 28 ATOM 28 C LIG 1 -0.452 -1.997 -0.799 0.00 0.00 -0.003 A ATOM 29 C LIG 1 -0.781 -3.075 0.039 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.031 -2.836 1.337 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.852 -4.381 -0.446 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.265 -5.683 0.603 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.593 -4.639 -1.788 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.265 -3.584 -2.639 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.196 -2.275 -2.149 0.00 0.00 +0.007 A ENDBRANCH 20 28 BRANCH 1 37 ATOM 36 O LIG 1 7.873 -2.172 -1.111 0.00 0.00 -0.245 OA ATOM 37 C LIG 1 7.422 -1.864 -0.023 0.00 0.00 +0.337 C BRANCH 37 38 ATOM 38 O LIG 1 7.984 -2.211 1.154 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 7.427 -2.038 1.937 0.00 0.00 +0.295 HD ENDBRANCH 37 38 ENDBRANCH 1 37 BRANCH 9 40 ATOM 40 C LIG 1 -2.182 2.647 0.290 0.00 0.00 +0.095 C BRANCH 40 41 ATOM 41 C LIG 1 -1.925 3.976 -0.348 0.00 0.00 +0.078 C ATOM 42 C LIG 1 -3.055 4.914 -0.560 0.00 0.00 +0.254 C ATOM 43 F LIG 1 -2.887 6.258 -0.324 0.00 0.00 -0.205 F ATOM 44 F LIG 1 -4.332 4.583 -0.174 0.00 0.00 -0.205 F ATOM 45 C LIG 1 -2.435 4.276 -1.745 0.00 0.00 +0.086 C ENDBRANCH 40 41 ENDBRANCH 9 40 TORSDOF 5