REMARK Name = BDB013885 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.361 -0.863 -0.559 0.00 0.00 +0.160 C ATOM 2 C LIG 1 0.538 -0.291 0.561 0.00 0.00 +0.240 C ATOM 3 O LIG 1 0.022 0.422 1.431 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 1.890 -0.660 0.572 0.00 0.00 -0.265 N ATOM 5 C LIG 1 2.449 -1.529 -0.417 0.00 0.00 +0.040 A ATOM 6 C LIG 1 2.209 -1.299 -1.788 0.00 0.00 -0.026 A ATOM 7 C LIG 1 2.760 -2.165 -2.745 0.00 0.00 +0.005 A ATOM 8 C LIG 1 3.553 -3.241 -2.354 0.00 0.00 +0.000 A ATOM 9 C LIG 1 3.807 -3.461 -1.004 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.414 -0.104 -2.242 0.00 0.00 +0.039 C ATOM 11 C LIG 1 3.261 -2.609 -0.042 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.068 -0.248 -1.928 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -2.808 -1.321 -0.694 0.00 0.00 +0.231 C ATOM 14 N LIG 1 -1.753 -0.611 -0.177 0.00 0.00 -0.303 N ATOM 15 H LIG 1 -1.889 0.033 0.599 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 -2.670 -2.196 -1.546 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -4.181 -0.938 -0.101 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 -5.664 -1.352 1.935 0.00 0.00 +0.006 C ATOM 19 C LIG 1 -4.388 -1.735 1.197 0.00 0.00 +0.025 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 N LIG 1 -5.263 -1.230 -1.068 0.00 0.00 -0.299 NA ATOM 21 H LIG 1 -5.130 -2.191 -1.398 0.00 0.00 +0.123 HD BRANCH 20 22 ATOM 22 C LIG 1 -5.272 -0.225 -2.147 0.00 0.00 +0.106 C ATOM 23 C LIG 1 -4.689 -0.777 -3.459 0.00 0.00 +0.180 C ATOM 24 O LIG 1 -5.920 -0.465 -4.169 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -6.611 -0.303 -2.900 0.00 0.00 +0.180 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 26 ATOM 26 C LIG 1 2.700 -0.306 1.753 0.00 0.00 +0.153 C BRANCH 26 27 ATOM 27 C LIG 1 2.945 1.191 1.922 0.00 0.00 +0.020 A ATOM 28 C LIG 1 3.745 1.935 0.998 0.00 0.00 -0.010 A ATOM 29 C LIG 1 3.879 3.338 1.179 0.00 0.00 -0.016 A ATOM 30 C LIG 1 4.633 4.107 0.278 0.00 0.00 +0.023 A ATOM 31 C LIG 1 5.279 3.508 -0.799 0.00 0.00 +0.018 A ATOM 32 C LIG 1 5.193 2.138 -0.986 0.00 0.00 +0.016 A ATOM 33 BR LIG 1 6.289 4.561 -1.999 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 3.270 3.964 2.272 0.00 0.00 +0.012 A ATOM 35 C LIG 1 2.538 3.229 3.198 0.00 0.00 +0.046 A ATOM 36 C LIG 1 4.442 1.366 -0.095 0.00 0.00 +0.010 A ATOM 37 C LIG 1 2.365 1.857 3.023 0.00 0.00 +0.125 A BRANCH 37 38 ATOM 38 O LIG 1 1.696 1.098 3.952 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 0.477 1.677 4.413 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 8