REMARK Name = BDB047695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.948 0.503 0.068 0.00 0.00 +0.082 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.029 -0.065 -0.961 0.00 0.00 +0.232 C BRANCH 2 3 ATOM 3 O LIG 1 -0.979 -0.920 -0.322 0.00 0.00 -0.492 OA BRANCH 3 7 ATOM 4 C LIG 1 -4.599 0.454 1.259 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -4.245 -0.900 1.249 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -3.025 -1.308 0.706 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.132 -0.378 0.171 0.00 0.00 +0.121 A ATOM 8 C LIG 1 -2.469 0.974 0.197 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -3.692 1.386 0.740 0.00 0.00 +0.007 A BRANCH 4 10 ATOM 10 C LIG 1 -5.918 0.902 1.848 0.00 0.00 +0.053 C BRANCH 10 11 ATOM 11 C LIG 1 -7.137 1.056 0.879 0.00 0.00 +0.068 C ATOM 12 C LIG 1 -6.862 2.174 -0.145 0.00 0.00 +0.023 C BRANCH 11 14 ATOM 13 C LIG 1 -6.911 -0.601 -1.135 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -7.524 -0.305 0.229 0.00 0.00 +0.015 C ENDBRANCH 11 14 BRANCH 11 15 ATOM 15 C LIG 1 -8.321 1.513 1.755 0.00 0.00 +0.311 C ATOM 16 O LIG 1 -8.280 1.638 2.971 0.00 0.00 -0.250 OA BRANCH 15 17 ATOM 17 O LIG 1 -9.460 1.780 1.074 0.00 0.00 -0.480 OA ATOM 18 H LIG 1 -9.416 1.631 0.112 0.00 0.00 +0.295 HD ENDBRANCH 15 17 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 4 10 ENDBRANCH 3 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 1.943 1.474 -0.558 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 2.640 0.890 -1.655 0.00 0.00 -0.490 OA BRANCH 20 21 ATOM 21 C LIG 1 3.772 0.154 -1.434 0.00 0.00 +0.139 A ATOM 22 C LIG 1 4.416 -0.362 -2.573 0.00 0.00 +0.086 A ATOM 23 CL LIG 1 3.796 -0.074 -4.163 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 5.579 -1.127 -2.458 0.00 0.00 +0.070 A ATOM 25 C LIG 1 6.118 -1.374 -1.199 0.00 0.00 +0.130 A ATOM 26 C LIG 1 5.477 -0.893 -0.057 0.00 0.00 +0.050 A ATOM 27 C LIG 1 4.312 -0.126 -0.175 0.00 0.00 +0.051 A BRANCH 25 28 ATOM 28 O LIG 1 7.245 -2.162 -1.143 0.00 0.00 -0.456 OA BRANCH 28 29 ATOM 29 C LIG 1 8.271 -1.736 -0.331 0.00 0.00 +0.129 A ATOM 30 C LIG 1 8.776 -0.432 -0.378 0.00 0.00 +0.049 A ATOM 31 C LIG 1 9.844 -0.076 0.447 0.00 0.00 +0.042 A ATOM 32 C LIG 1 10.403 -1.027 1.295 0.00 0.00 +0.124 A ATOM 33 F LIG 1 11.428 -0.682 2.086 0.00 0.00 -0.205 F ATOM 34 C LIG 1 9.921 -2.331 1.330 0.00 0.00 +0.042 A ATOM 35 C LIG 1 8.854 -2.691 0.506 0.00 0.00 +0.049 A ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 13