REMARK Name = BDB040712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.629 0.647 -1.052 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -0.574 -0.256 -1.436 0.00 0.00 +0.129 C ATOM 3 C LIG 1 0.364 0.967 -1.444 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -0.933 1.788 -1.585 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.812 -0.096 -1.175 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -4.891 -1.139 -1.069 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -5.327 -2.405 -0.993 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -3.517 -0.903 -1.029 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.015 0.400 -1.103 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -3.932 1.452 -1.193 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -5.304 1.200 -1.232 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -6.143 2.243 -1.314 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -10.697 -2.719 -1.143 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -9.665 -2.053 -1.125 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.800 -2.058 -2.190 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -9.067 -2.640 -2.972 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.696 -1.262 -2.387 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -7.125 -1.260 -3.476 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.303 -0.347 -1.229 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -7.819 -0.904 0.103 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -9.320 -1.130 0.017 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 1.100 1.186 -0.178 0.00 0.00 -0.275 N ATOM 23 H LIG 1 0.655 1.636 0.612 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 2.261 0.537 0.111 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.874 -0.190 -0.655 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 2.633 0.818 1.384 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 3.843 0.152 1.813 0.00 0.00 +0.212 C ATOM 28 C LIG 1 4.423 0.632 3.152 0.00 0.00 +0.154 C ATOM 29 N LIG 1 5.727 0.704 2.498 0.00 0.00 -0.290 N ATOM 30 C LIG 1 6.893 0.159 2.991 0.00 0.00 +0.247 C ATOM 31 O LIG 1 6.997 -0.272 4.136 0.00 0.00 -0.270 OA ATOM 32 C LIG 1 5.165 0.592 1.155 0.00 0.00 +0.154 C BRANCH 30 33 ATOM 33 C LIG 1 8.069 0.101 2.082 0.00 0.00 +0.037 A ATOM 34 C LIG 1 8.327 1.109 1.144 0.00 0.00 +0.014 A ATOM 35 C LIG 1 9.451 1.023 0.318 0.00 0.00 +0.021 A ATOM 36 C LIG 1 10.320 -0.061 0.438 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 11.702 -0.163 -0.581 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 10.081 -1.058 1.382 0.00 0.00 +0.021 A ATOM 39 C LIG 1 8.958 -0.975 2.210 0.00 0.00 +0.014 A ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 6