REMARK Name = BDB046117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.041 -0.341 0.037 0.00 0.00 +0.048 A ATOM 2 C LIG 1 0.197 0.084 -1.013 0.00 0.00 +0.081 A ATOM 3 C LIG 1 -1.196 -0.098 -0.914 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.784 -0.688 0.214 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -0.935 -1.103 1.247 0.00 0.00 +0.010 A ATOM 6 C LIG 1 0.452 -0.933 1.160 0.00 0.00 +0.025 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.247 -0.880 0.306 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -4.140 0.211 0.243 0.00 0.00 +0.079 A ATOM 9 C LIG 1 -5.528 -0.056 0.334 0.00 0.00 +0.001 A ATOM 10 C LIG 1 -6.426 1.018 0.273 0.00 0.00 +0.011 A ATOM 11 C LIG 1 -5.952 2.314 0.128 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.588 2.493 0.050 0.00 0.00 +0.111 A ATOM 13 C LIG 1 -6.001 -1.369 0.483 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -5.114 -2.434 0.545 0.00 0.00 +0.001 A ATOM 15 N LIG 1 -3.694 1.482 0.105 0.00 0.00 -0.254 NA ATOM 16 C LIG 1 -3.748 -2.191 0.457 0.00 0.00 +0.010 A ENDBRANCH 4 7 BRANCH 1 19 ATOM 17 O LIG 1 3.271 -1.024 1.943 0.00 0.00 -0.270 OA ATOM 18 C LIG 1 3.423 -0.513 0.840 0.00 0.00 +0.250 C ATOM 19 N LIG 1 2.442 -0.167 -0.065 0.00 0.00 -0.281 N ATOM 20 H LIG 1 2.742 0.285 -0.929 0.00 0.00 +0.155 HD BRANCH 18 21 ATOM 21 C LIG 1 4.807 -0.153 0.438 0.00 0.00 +0.055 A ATOM 22 C LIG 1 5.369 -0.467 -0.806 0.00 0.00 +0.054 A ATOM 23 CL LIG 1 4.526 -1.361 -2.021 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 6.684 -0.083 -1.096 0.00 0.00 +0.040 A ATOM 25 C LIG 1 7.436 0.600 -0.142 0.00 0.00 +0.042 A ATOM 26 CL LIG 1 9.051 1.069 -0.505 0.00 0.00 -0.083 Cl ATOM 27 C LIG 1 6.894 0.900 1.105 0.00 0.00 +0.021 A ATOM 28 C LIG 1 5.583 0.520 1.397 0.00 0.00 +0.016 A ENDBRANCH 18 21 ENDBRANCH 1 19 BRANCH 2 29 ATOM 29 C LIG 1 0.665 0.725 -2.275 0.00 0.00 +0.339 C ATOM 30 O LIG 1 -0.024 0.976 -3.248 0.00 0.00 -0.245 OA BRANCH 29 31 ATOM 31 O LIG 1 1.976 1.044 -2.288 0.00 0.00 -0.477 OA ATOM 32 H LIG 1 2.079 1.453 -3.177 0.00 0.00 +0.295 HD ENDBRANCH 29 31 ENDBRANCH 2 29 TORSDOF 5