REMARK Name = BDB052753 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.251 -2.502 -2.436 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -1.016 -2.260 -1.576 0.00 0.00 +0.096 C ATOM 3 C LIG 1 -1.677 -3.547 -1.047 0.00 0.00 +0.094 C ATOM 4 N LIG 1 -1.739 -4.655 -1.999 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -2.353 -4.370 -2.770 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.415 -4.971 -2.526 0.00 0.00 +0.081 C ATOM 7 C LIG 1 0.174 -3.787 -3.278 0.00 0.00 +0.024 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.976 -2.109 -0.213 0.00 0.00 +0.121 A ATOM 9 C LIG 1 3.809 -1.506 -1.458 0.00 0.00 +0.046 A ATOM 10 C LIG 1 2.615 -1.653 -2.168 0.00 0.00 +0.007 A ATOM 11 C LIG 1 1.555 -2.412 -1.647 0.00 0.00 -0.043 A ATOM 12 C LIG 1 1.750 -3.046 -0.415 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.946 -2.894 0.298 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 5.181 -1.866 0.382 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 5.322 -2.134 1.781 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 4.658 -1.053 2.640 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 5.528 0.090 2.718 0.00 0.00 -0.486 OA BRANCH 17 23 ATOM 18 C LIG 1 3.084 5.098 1.547 0.00 0.00 +0.044 C ATOM 19 C LIG 1 3.703 3.765 1.849 0.00 0.00 -0.047 A ATOM 20 C LIG 1 4.661 3.211 0.993 0.00 0.00 +0.027 A ATOM 21 C LIG 1 5.251 1.978 1.290 0.00 0.00 +0.084 A ATOM 22 CL LIG 1 6.438 1.365 0.193 0.00 0.00 -0.080 Cl ATOM 23 C LIG 1 4.887 1.273 2.443 0.00 0.00 +0.157 A ATOM 24 C LIG 1 3.959 1.846 3.323 0.00 0.00 +0.084 A ATOM 25 CL LIG 1 3.522 1.099 4.819 0.00 0.00 -0.080 Cl ATOM 26 C LIG 1 3.370 3.081 3.025 0.00 0.00 +0.027 A ENDBRANCH 17 23 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 27 ATOM 27 C LIG 1 -2.031 -1.439 -2.383 0.00 0.00 +0.221 C ATOM 28 N LIG 1 -1.837 -0.057 -2.480 0.00 0.00 -0.294 N ATOM 29 O LIG 1 -2.961 -2.001 -2.971 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.720 0.711 -3.336 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -2.800 0.430 -4.817 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -2.199 1.713 -4.338 0.00 0.00 +0.024 C ENDBRANCH 28 30 BRANCH 28 33 ATOM 33 C LIG 1 -0.873 0.708 -1.671 0.00 0.00 +0.144 C BRANCH 33 34 ATOM 34 C LIG 1 -1.214 0.838 -0.199 0.00 0.00 -0.012 A ATOM 35 C LIG 1 -0.207 1.084 0.753 0.00 0.00 +0.046 A ATOM 36 CL LIG 1 1.454 1.235 0.303 0.00 0.00 -0.083 Cl ATOM 37 C LIG 1 -0.517 1.220 2.108 0.00 0.00 +0.020 A ATOM 38 C LIG 1 -1.839 1.123 2.538 0.00 0.00 +0.006 A ATOM 39 C LIG 1 -2.866 0.889 1.616 0.00 0.00 -0.033 A ATOM 40 C LIG 1 -2.546 0.765 0.254 0.00 0.00 +0.011 A BRANCH 39 41 ATOM 41 C LIG 1 -4.301 0.804 2.083 0.00 0.00 +0.116 C BRANCH 41 42 ATOM 42 N LIG 1 -4.812 2.130 2.411 0.00 0.00 -0.307 NA ATOM 43 H LIG 1 -4.751 2.738 1.593 0.00 0.00 +0.122 HD BRANCH 42 44 ATOM 44 C LIG 1 -6.210 2.074 2.877 0.00 0.00 +0.153 C BRANCH 44 45 ATOM 45 C LIG 1 -6.870 3.454 3.015 0.00 0.00 +0.355 C ATOM 46 F LIG 1 -6.840 4.097 1.818 0.00 0.00 -0.208 F ATOM 47 F LIG 1 -6.194 4.229 3.898 0.00 0.00 -0.208 F ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 2 27 TORSDOF 14