REMARK Name = BDB030026 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.613 0.658 1.746 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.877 -0.177 2.296 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -3.998 0.441 1.137 0.00 0.00 +0.262 C ATOM 4 N LIG 1 -2.859 1.223 1.049 0.00 0.00 -0.228 N ATOM 5 H LIG 1 -2.670 1.790 0.218 0.00 0.00 +0.171 HD ATOM 6 O LIG 1 -4.074 -0.487 1.940 0.00 0.00 -0.269 OA BRANCH 3 9 ATOM 7 C LIG 1 -7.416 0.250 -0.492 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -6.314 0.011 0.347 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -5.126 0.750 0.219 0.00 0.00 +0.075 A ATOM 10 C LIG 1 -5.048 1.737 -0.761 0.00 0.00 +0.154 A ATOM 11 F LIG 1 -3.925 2.457 -0.912 0.00 0.00 -0.203 F ATOM 12 C LIG 1 -6.136 1.984 -1.599 0.00 0.00 +0.077 A ATOM 13 CL LIG 1 -6.042 3.208 -2.809 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -7.315 1.248 -1.469 0.00 0.00 +0.033 A BRANCH 7 18 ATOM 15 C LIG 1 -11.885 -1.844 -1.065 0.00 0.00 +0.150 C ATOM 16 N LIG 1 -10.587 -1.459 -0.573 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -9.725 -0.572 -1.155 0.00 0.00 +0.115 A ATOM 18 C LIG 1 -8.627 -0.539 -0.320 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -8.818 -1.388 0.747 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -10.003 -1.925 0.567 0.00 0.00 +0.199 A ENDBRANCH 7 18 ENDBRANCH 3 9 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 S LIG 1 -0.357 0.246 0.661 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -0.427 1.187 -0.438 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -0.438 -1.181 0.452 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 1.070 0.611 1.677 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 2.380 0.235 0.989 0.00 0.00 +0.013 C ATOM 26 C LIG 1 3.584 0.373 1.923 0.00 0.00 +0.027 C ATOM 27 C LIG 1 4.779 0.384 0.972 0.00 0.00 +0.076 C ATOM 28 C LIG 1 4.281 1.179 -0.240 0.00 0.00 +0.023 C ATOM 29 C LIG 1 2.750 1.133 -0.195 0.00 0.00 +0.007 C BRANCH 27 30 ATOM 30 N LIG 1 5.171 -0.967 0.602 0.00 0.00 -0.278 N ATOM 31 H LIG 1 4.482 -1.707 0.569 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 6.348 -1.309 0.000 0.00 0.00 +0.401 C ATOM 33 O LIG 1 6.545 -2.446 -0.402 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 7.210 -0.270 -0.086 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 8.509 -0.432 -0.708 0.00 0.00 +0.107 C ATOM 36 C LIG 1 9.373 -1.437 0.061 0.00 0.00 +0.055 C ATOM 37 C LIG 1 9.163 0.955 -0.609 0.00 0.00 +0.055 C ATOM 38 C LIG 1 8.375 -0.805 -2.188 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9