REMARK Name = BDB008017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.331 0.924 0.692 0.00 0.00 +0.195 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.367 -0.760 -0.489 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.311 0.159 -0.456 0.00 0.00 +0.021 A ATOM 4 C LIG 1 0.176 0.270 -1.817 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -0.568 -0.593 -2.613 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.362 -0.737 -3.990 0.00 0.00 +0.046 A ATOM 7 C LIG 1 0.645 0.035 -4.573 0.00 0.00 +0.043 A ATOM 8 C LIG 1 1.414 0.910 -3.813 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 0.938 -0.101 -6.265 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 1.190 1.035 -2.437 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.474 -1.202 -1.792 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -2.167 -1.876 -2.093 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -2.293 -1.294 0.485 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -2.998 -2.274 0.283 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.307 -0.545 1.610 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -2.581 -2.018 3.516 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -3.218 -0.957 2.639 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 N LIG 1 -0.103 2.343 0.723 0.00 0.00 -0.282 N ATOM 19 C LIG 1 0.770 3.398 0.966 0.00 0.00 +0.214 C ATOM 20 O LIG 1 0.403 4.575 1.006 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 2.233 3.085 1.164 0.00 0.00 +0.109 C BRANCH 18 22 ATOM 22 C LIG 1 -1.538 2.647 0.790 0.00 0.00 +0.144 C BRANCH 22 23 ATOM 23 C LIG 1 -2.230 2.704 -0.554 0.00 0.00 -0.030 A ATOM 24 C LIG 1 -3.465 2.062 -0.737 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -4.116 2.107 -1.971 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -3.549 2.808 -3.033 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.338 3.474 -2.858 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.688 3.431 -1.623 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 C LIG 1 0.295 0.256 2.090 0.00 0.00 +0.238 C ATOM 30 N LIG 1 0.830 -0.995 2.270 0.00 0.00 -0.311 N ATOM 31 H LIG 1 0.795 -1.271 3.246 0.00 0.00 +0.149 HD ATOM 32 O LIG 1 -0.161 0.820 3.088 0.00 0.00 -0.273 OA BRANCH 30 33 ATOM 33 C LIG 1 1.759 -1.717 1.409 0.00 0.00 +0.073 C ATOM 34 C LIG 1 3.202 -1.284 1.679 0.00 0.00 +0.022 C ATOM 35 C LIG 1 4.184 -1.956 0.716 0.00 0.00 +0.002 C ATOM 36 C LIG 1 3.706 -3.316 0.204 0.00 0.00 +0.000 C ATOM 37 C LIG 1 2.843 -4.035 1.232 0.00 0.00 +0.002 C ATOM 38 C LIG 1 1.591 -3.233 1.597 0.00 0.00 +0.022 C ENDBRANCH 30 33 ENDBRANCH 1 29 TORSDOF 9