REMARK Name = BDB052761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.489 1.857 1.749 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.443 0.327 1.983 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.053 0.022 3.445 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.988 1.007 3.973 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.508 2.385 4.016 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 1.301 3.022 3.930 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.517 2.711 3.026 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 0.407 -0.374 0.915 0.00 0.00 -0.043 A ATOM 9 C LIG 1 -0.084 -0.453 -0.399 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.646 -1.085 -1.410 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.887 -1.657 -1.142 0.00 0.00 +0.121 A ATOM 12 C LIG 1 2.388 -1.591 0.155 0.00 0.00 +0.046 A ATOM 13 C LIG 1 1.656 -0.957 1.170 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 2.492 -2.236 -2.222 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 3.792 -2.799 -2.053 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 4.883 -1.738 -2.175 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.151 -2.364 -1.935 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.143 -1.420 -1.825 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.470 -0.884 -0.574 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 6.625 -1.354 0.859 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 8.501 0.053 -0.456 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.238 0.445 -1.581 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.323 1.475 -1.459 0.00 0.00 +0.044 C ATOM 24 C LIG 1 8.917 -0.104 -2.829 0.00 0.00 +0.027 A ATOM 25 C LIG 1 7.886 -1.042 -2.948 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 7.571 -1.713 -4.509 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.938 2.247 1.069 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.574 2.337 0.770 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -1.168 2.837 -0.288 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.959 2.909 0.243 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.745 4.183 -0.525 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.952 2.886 -1.261 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.514 1.485 2.200 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 34 C LIG 1 -4.779 -1.556 0.197 0.00 0.00 -0.046 A ATOM 35 C LIG 1 -4.106 -0.376 0.549 0.00 0.00 +0.010 A ATOM 36 C LIG 1 -4.265 0.221 1.814 0.00 0.00 -0.012 A ATOM 37 C LIG 1 -5.101 -0.424 2.740 0.00 0.00 +0.046 A ATOM 38 CL LIG 1 -5.328 0.188 4.341 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -5.774 -1.602 2.402 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -5.617 -2.164 1.135 0.00 0.00 +0.005 A BRANCH 34 41 ATOM 41 C LIG 1 -4.598 -2.158 -1.179 0.00 0.00 +0.050 C BRANCH 41 42 ATOM 42 C LIG 1 -5.179 -1.303 -2.320 0.00 0.00 +0.085 C BRANCH 42 44 ATOM 43 C LIG 1 -7.437 -2.195 -2.485 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -6.616 -1.020 -2.234 0.00 0.00 -0.319 NA ATOM 45 H LIG 1 -6.830 -0.647 -1.308 0.00 0.00 +0.122 HD ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 34 41 ENDBRANCH 33 36 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 13