REMARK Name = BDB004645 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.019 -0.213 -0.420 0.00 0.00 +0.122 A ATOM 2 C LIG 1 1.213 0.397 -0.052 0.00 0.00 +0.059 A ATOM 3 C LIG 1 2.133 -0.223 0.830 0.00 0.00 +0.044 A ATOM 4 C LIG 1 1.859 -1.501 1.348 0.00 0.00 +0.088 A ATOM 5 N LIG 1 2.745 -2.109 2.168 0.00 0.00 -0.235 NA ATOM 6 C LIG 1 3.877 -1.458 2.460 0.00 0.00 +0.223 A ATOM 7 N LIG 1 4.217 -0.244 2.036 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.642 -2.104 0.971 0.00 0.00 +0.066 A ATOM 9 C LIG 1 3.348 0.375 1.223 0.00 0.00 +0.130 A ATOM 10 C LIG 1 -0.267 -1.462 0.102 0.00 0.00 +0.060 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 0.220 -3.458 1.451 0.00 0.00 +0.244 C ATOM 12 O LIG 1 -0.796 -4.001 1.026 0.00 0.00 -0.270 OA ATOM 13 N LIG 1 0.990 -4.090 2.380 0.00 0.00 -0.325 N ATOM 14 H LIG 1 0.750 -5.034 2.650 0.00 0.00 +0.145 HD ATOM 15 H LIG 1 1.884 -3.699 2.664 0.00 0.00 +0.145 HD ENDBRANCH 8 11 BRANCH 9 16 ATOM 16 N LIG 1 3.661 1.669 0.752 0.00 0.00 -0.324 N ATOM 17 H LIG 1 2.922 2.300 1.047 0.00 0.00 +0.148 HD BRANCH 16 18 ATOM 18 C LIG 1 4.976 2.196 1.101 0.00 0.00 +0.138 C BRANCH 18 19 ATOM 19 C LIG 1 6.046 1.674 0.168 0.00 0.00 -0.030 A ATOM 20 C LIG 1 5.987 1.943 -1.207 0.00 0.00 +0.006 A ATOM 21 C LIG 1 6.978 1.469 -2.069 0.00 0.00 +0.013 A ATOM 22 C LIG 1 8.047 0.708 -1.574 0.00 0.00 +0.055 A ATOM 23 C LIG 1 8.110 0.445 -0.198 0.00 0.00 +0.013 A ATOM 24 C LIG 1 7.118 0.920 0.663 0.00 0.00 +0.006 A BRANCH 22 25 ATOM 25 C LIG 1 9.128 0.210 -2.500 0.00 0.00 +0.417 C ATOM 26 F LIG 1 10.148 1.104 -2.633 0.00 0.00 -0.166 F ATOM 27 F LIG 1 9.704 -0.951 -2.079 0.00 0.00 -0.166 F ATOM 28 F LIG 1 8.681 -0.036 -3.764 0.00 0.00 -0.166 F ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 9 16 BRANCH 1 29 ATOM 29 O LIG 1 -0.759 0.517 -1.269 0.00 0.00 -0.492 OA BRANCH 29 30 ATOM 30 C LIG 1 -1.945 -0.076 -1.803 0.00 0.00 +0.230 C BRANCH 30 31 ATOM 31 C LIG 1 -3.138 0.189 -0.887 0.00 0.00 +0.056 C BRANCH 31 32 ATOM 32 C LIG 1 -4.424 -0.393 -1.480 0.00 0.00 +0.088 C BRANCH 32 37 ATOM 33 C LIG 1 -7.519 0.105 2.065 0.00 0.00 +0.105 C ATOM 34 N LIG 1 -8.084 0.295 0.727 0.00 0.00 -0.303 NA ATOM 35 C LIG 1 -7.943 -0.937 -0.082 0.00 0.00 +0.099 C ATOM 36 C LIG 1 -6.746 -0.984 -1.071 0.00 0.00 +0.100 C ATOM 37 N LIG 1 -5.577 -0.233 -0.588 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 -5.941 1.181 -0.360 0.00 0.00 +0.100 C ATOM 39 C LIG 1 -7.425 1.417 0.036 0.00 0.00 +0.099 C ENDBRANCH 32 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 1 29 TORSDOF 10