REMARK Name = BDB030037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.384 2.007 1.774 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -0.229 2.799 1.988 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 1.872 2.261 1.823 0.00 0.00 -0.228 N ATOM 4 H LIG 1 2.285 2.197 2.756 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 2.616 1.813 0.741 0.00 0.00 +0.262 C ATOM 6 O LIG 1 2.107 1.493 -0.331 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 4.091 1.709 0.921 0.00 0.00 +0.075 A ATOM 8 C LIG 1 4.727 2.015 2.123 0.00 0.00 +0.154 A ATOM 9 F LIG 1 4.011 2.421 3.186 0.00 0.00 -0.203 F ATOM 10 C LIG 1 6.112 1.899 2.237 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 6.896 2.281 3.724 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 6.881 1.475 1.153 0.00 0.00 +0.033 A ATOM 13 C LIG 1 6.268 1.159 -0.065 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.871 1.282 -0.168 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 7.031 0.713 -1.221 0.00 0.00 +0.089 A ATOM 16 N LIG 1 6.446 0.424 -2.434 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.428 0.057 -3.226 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.626 0.097 -2.576 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.902 -0.242 -3.150 0.00 0.00 +0.150 C ATOM 20 C LIG 1 8.395 0.512 -1.294 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -0.157 0.556 2.469 0.00 0.00 +0.045 S ATOM 22 O LIG 1 -1.356 0.904 3.199 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 0.979 -0.060 3.124 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -0.596 -0.376 1.003 0.00 0.00 +0.190 C BRANCH 24 28 ATOM 25 C LIG 1 -3.458 -1.897 -0.117 0.00 0.00 +0.079 C ATOM 26 C LIG 1 -2.465 -3.021 -0.439 0.00 0.00 +0.023 C ATOM 27 C LIG 1 -1.035 -2.653 -0.024 0.00 0.00 +0.007 C ATOM 28 C LIG 1 -0.938 -1.850 1.294 0.00 0.00 +0.012 C ATOM 29 C LIG 1 -2.213 -2.040 2.125 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -3.481 -1.592 1.396 0.00 0.00 +0.023 C BRANCH 25 32 ATOM 31 C LIG 1 -5.377 -3.466 -0.596 0.00 0.00 +0.135 C ATOM 32 N LIG 1 -4.820 -2.122 -0.631 0.00 0.00 -0.267 N ATOM 33 C LIG 1 -5.686 -1.062 -0.888 0.00 0.00 +0.403 C ATOM 34 O LIG 1 -6.861 -1.202 -1.204 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.076 0.142 -0.741 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.798 1.384 -0.935 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -6.291 1.523 -2.379 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -6.936 1.533 0.079 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -4.755 2.481 -0.665 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 9