REMARK Name = BDB051940 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.067 -1.466 1.486 0.00 0.00 +0.033 C ATOM 2 C LIG 1 -3.322 -2.213 1.844 0.00 0.00 +0.122 C ATOM 3 N LIG 1 -3.318 -3.631 1.455 0.00 0.00 -0.311 NA ATOM 4 H LIG 1 -4.277 -3.975 1.472 0.00 0.00 +0.122 HD ATOM 5 C LIG 1 -2.761 -3.781 0.110 0.00 0.00 +0.092 C ATOM 6 C LIG 1 -1.259 -3.357 0.047 0.00 0.00 +0.004 C ATOM 7 C LIG 1 -0.404 -4.398 0.803 0.00 0.00 +0.017 C ATOM 8 C LIG 1 -0.856 -3.379 -1.441 0.00 0.00 +0.017 C ATOM 9 C LIG 1 -1.082 -1.977 0.707 0.00 0.00 -0.024 C ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 0.212 -1.274 0.562 0.00 0.00 -0.021 A ATOM 11 C LIG 1 0.542 -0.571 -0.601 0.00 0.00 +0.008 A ATOM 12 C LIG 1 1.756 0.115 -0.697 0.00 0.00 +0.004 A ATOM 13 C LIG 1 2.657 0.119 0.373 0.00 0.00 -0.047 A ATOM 14 C LIG 1 2.331 -0.586 1.536 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.118 -1.273 1.630 0.00 0.00 +0.008 A BRANCH 13 16 ATOM 16 C LIG 1 3.967 0.860 0.271 0.00 0.00 +0.038 C BRANCH 16 17 ATOM 17 C LIG 1 5.110 -0.068 -0.151 0.00 0.00 +0.046 C BRANCH 17 18 ATOM 18 C LIG 1 6.443 0.673 -0.217 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 O LIG 1 6.367 1.658 -1.254 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 7.592 2.208 -1.530 0.00 0.00 +0.177 A ATOM 21 C LIG 1 8.167 2.015 -2.789 0.00 0.00 +0.120 A ATOM 22 CL LIG 1 7.398 1.027 -3.979 0.00 0.00 -0.077 Cl ATOM 23 C LIG 1 9.392 2.617 -3.086 0.00 0.00 +0.145 A ATOM 24 F LIG 1 9.974 2.433 -4.280 0.00 0.00 -0.204 F ATOM 25 C LIG 1 10.042 3.420 -2.150 0.00 0.00 +0.043 A ATOM 26 C LIG 1 9.463 3.628 -0.901 0.00 0.00 +0.045 A ATOM 27 C LIG 1 8.242 3.028 -0.602 0.00 0.00 +0.166 A ATOM 28 F LIG 1 7.693 3.262 0.596 0.00 0.00 -0.202 F ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 9 10 BRANCH 1 30 ATOM 29 N LIG 1 -2.102 1.004 1.425 0.00 0.00 -0.290 N ATOM 30 C LIG 1 -1.927 -0.152 2.183 0.00 0.00 +0.245 C ATOM 31 O LIG 1 -1.678 -0.144 3.389 0.00 0.00 -0.270 OA BRANCH 29 32 ATOM 32 C LIG 1 -1.818 2.282 2.044 0.00 0.00 +0.077 C ATOM 33 C LIG 1 -0.405 2.653 2.425 0.00 0.00 +0.024 C ATOM 34 C LIG 1 -1.095 3.395 1.324 0.00 0.00 +0.024 C ENDBRANCH 29 32 BRANCH 29 35 ATOM 35 C LIG 1 -2.726 1.021 0.096 0.00 0.00 +0.143 C BRANCH 35 39 ATOM 36 C LIG 1 -6.282 0.120 -1.086 0.00 0.00 +0.123 A ATOM 37 C LIG 1 -4.881 0.310 -1.088 0.00 0.00 -0.004 A ATOM 38 C LIG 1 -4.075 -0.069 -2.309 0.00 0.00 +0.048 C ATOM 39 C LIG 1 -4.235 0.816 0.073 0.00 0.00 -0.024 A ATOM 40 C LIG 1 -5.025 1.174 1.179 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -6.405 0.990 1.167 0.00 0.00 +0.004 A ATOM 42 C LIG 1 -7.030 0.456 0.044 0.00 0.00 +0.046 A BRANCH 36 44 ATOM 43 C LIG 1 -8.229 -0.313 -2.391 0.00 0.00 +0.277 C ATOM 44 O LIG 1 -6.821 -0.422 -2.225 0.00 0.00 -0.495 OA ENDBRANCH 36 44 ENDBRANCH 35 39 ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 11