REMARK Name = BDB041989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.166 0.088 -1.828 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.680 -0.237 -0.220 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.216 -1.469 -0.662 0.00 0.00 +0.248 C ATOM 4 O LIG 1 5.827 -2.514 -0.756 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 3.806 -1.282 -1.021 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.920 -2.184 -1.582 0.00 0.00 +0.014 A ATOM 7 C LIG 1 1.624 -1.728 -1.843 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.234 -0.401 -1.532 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.175 0.470 -0.971 0.00 0.00 +0.133 A ATOM 10 F LIG 1 1.844 1.734 -0.689 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.457 0.031 -0.720 0.00 0.00 +0.017 A ATOM 12 C LIG 1 4.619 0.767 -0.149 0.00 0.00 +0.147 C BRANCH 2 19 ATOM 13 O LIG 1 9.993 1.862 2.468 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.137 1.248 1.839 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.132 0.561 2.477 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.105 0.670 3.483 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 6.966 0.105 1.899 0.00 0.00 +0.240 C ATOM 18 O LIG 1 5.988 -0.143 2.598 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.004 -0.056 0.369 0.00 0.00 +0.163 C ATOM 20 C LIG 1 7.743 1.133 -0.241 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.152 1.190 0.324 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -1.196 -0.201 -0.833 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 -0.949 0.340 0.506 0.00 0.00 +0.100 C ATOM 24 C LIG 1 -2.132 0.122 1.497 0.00 0.00 +0.100 C ATOM 25 N LIG 1 -3.283 -0.678 0.997 0.00 0.00 -0.289 NA ATOM 26 C LIG 1 -2.706 -1.863 0.321 0.00 0.00 +0.100 C ATOM 27 C LIG 1 -1.665 -1.586 -0.796 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 -4.163 0.145 0.114 0.00 0.00 +0.117 C BRANCH 28 29 ATOM 29 C LIG 1 -4.888 1.271 0.882 0.00 0.00 -0.026 A ATOM 30 C LIG 1 -5.122 2.506 0.243 0.00 0.00 +0.008 A ATOM 31 C LIG 1 -5.787 3.538 0.913 0.00 0.00 +0.038 A ATOM 32 C LIG 1 -6.229 3.339 2.217 0.00 0.00 +0.123 A ATOM 33 F LIG 1 -6.867 4.330 2.856 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -6.022 2.127 2.865 0.00 0.00 +0.038 A ATOM 35 C LIG 1 -5.356 1.094 2.199 0.00 0.00 +0.008 A ENDBRANCH 28 29 BRANCH 28 36 ATOM 36 C LIG 1 -5.196 -0.677 -0.673 0.00 0.00 -0.026 A ATOM 37 C LIG 1 -6.145 -1.490 -0.026 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -7.081 -2.219 -0.765 0.00 0.00 +0.038 A ATOM 39 C LIG 1 -7.071 -2.139 -2.152 0.00 0.00 +0.123 A ATOM 40 F LIG 1 -7.965 -2.840 -2.863 0.00 0.00 -0.205 F ATOM 41 C LIG 1 -6.141 -1.347 -2.818 0.00 0.00 +0.038 A ATOM 42 C LIG 1 -5.206 -0.618 -2.081 0.00 0.00 +0.008 A ENDBRANCH 28 36 ENDBRANCH 25 28 ENDBRANCH 1 22 TORSDOF 6