REMARK Name = BDB011084 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.212 1.373 -0.227 0.00 0.00 +0.120 A ATOM 2 N LIG 1 -0.535 0.237 0.200 0.00 0.00 -0.324 N ATOM 3 C LIG 1 -1.379 -0.842 0.029 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.485 -0.301 -0.611 0.00 0.00 +0.182 A ATOM 5 N LIG 1 -3.547 -1.006 -1.031 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -3.430 -2.314 -0.772 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -2.420 -2.940 -0.141 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -1.372 -2.208 0.299 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.378 1.046 -0.750 0.00 0.00 -0.212 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -4.559 -3.151 -1.236 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -5.597 -2.569 -1.858 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.716 -1.590 -2.062 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -6.462 -3.543 -2.167 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -7.529 -3.400 -2.741 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.946 -4.738 -1.727 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.686 -4.434 -1.117 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 -0.352 -2.938 1.030 0.00 0.00 +0.022 A ATOM 18 C LIG 1 0.454 -3.896 0.399 0.00 0.00 +0.033 A ATOM 19 C LIG 1 1.421 -4.579 1.131 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 2.437 -5.732 0.369 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 1.552 -4.295 2.481 0.00 0.00 +0.130 A ATOM 22 N LIG 1 0.783 -3.393 3.136 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -0.161 -2.757 2.400 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 25 ATOM 24 C LIG 1 -1.214 3.680 -1.230 0.00 0.00 +0.021 C ATOM 25 C LIG 1 -0.692 2.790 -0.095 0.00 0.00 +0.085 C BRANCH 25 26 ATOM 26 C LIG 1 -1.027 3.387 1.261 0.00 0.00 -0.002 A ATOM 27 C LIG 1 -0.003 3.818 2.111 0.00 0.00 +0.127 A ATOM 28 F LIG 1 1.278 3.690 1.733 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -0.276 4.370 3.360 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -1.597 4.501 3.782 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -2.635 4.078 2.953 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -2.353 3.525 1.701 0.00 0.00 +0.007 A ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 2 33 ATOM 33 C LIG 1 0.828 0.228 0.708 0.00 0.00 +0.127 C BRANCH 33 34 ATOM 34 C LIG 1 1.909 0.311 -0.387 0.00 0.00 +0.009 C ATOM 35 C LIG 1 2.022 -0.972 -1.214 0.00 0.00 +0.005 C ATOM 36 C LIG 1 3.022 -0.819 -2.365 0.00 0.00 +0.003 C ATOM 37 C LIG 1 4.286 -0.018 -2.002 0.00 0.00 -0.014 C ATOM 38 C LIG 1 4.281 1.367 -2.656 0.00 0.00 +0.007 C ATOM 39 C LIG 1 4.475 0.080 -0.486 0.00 0.00 +0.003 C ATOM 40 C LIG 1 3.268 0.672 0.246 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 6