REMARK Name = BDB030128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.160 -1.318 -1.093 0.00 0.00 -0.228 N ATOM 2 H LIG 1 -0.330 -2.318 -1.238 0.00 0.00 +0.171 HD ATOM 3 C LIG 1 -1.171 -0.489 -0.642 0.00 0.00 +0.262 C ATOM 4 O LIG 1 -0.928 0.600 -0.125 0.00 0.00 -0.269 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.574 -0.958 -0.789 0.00 0.00 +0.075 A ATOM 6 C LIG 1 -2.902 -2.192 -1.349 0.00 0.00 +0.154 A ATOM 7 F LIG 1 -1.935 -3.021 -1.776 0.00 0.00 -0.203 F ATOM 8 C LIG 1 -4.236 -2.579 -1.467 0.00 0.00 +0.077 A ATOM 9 CL LIG 1 -4.642 -4.102 -2.161 0.00 0.00 -0.081 Cl ATOM 10 C LIG 1 -5.255 -1.735 -1.025 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -4.951 -0.490 -0.456 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -3.605 -0.112 -0.344 0.00 0.00 +0.026 A BRANCH 11 13 ATOM 13 C LIG 1 -6.037 0.366 -0.003 0.00 0.00 +0.089 A ATOM 14 N LIG 1 -7.365 0.031 -0.155 0.00 0.00 -0.236 NA ATOM 15 C LIG 1 -8.044 1.028 0.366 0.00 0.00 +0.199 A ATOM 16 N LIG 1 -7.213 1.993 0.849 0.00 0.00 -0.339 N ATOM 17 C LIG 1 -7.626 3.217 1.486 0.00 0.00 +0.150 C ATOM 18 C LIG 1 -5.926 1.591 0.623 0.00 0.00 +0.115 A ENDBRANCH 11 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 N LIG 1 1.252 -0.970 -0.602 0.00 0.00 -0.112 NA ATOM 20 H LIG 1 1.242 -0.038 -0.155 0.00 0.00 +0.171 HD BRANCH 19 21 ATOM 21 S LIG 1 1.895 -2.114 0.489 0.00 0.00 +0.045 S ATOM 22 O LIG 1 1.270 -3.382 0.171 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 1.801 -1.540 1.813 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 3.608 -2.179 -0.022 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 5.434 1.142 0.239 0.00 0.00 +0.118 C ATOM 26 C LIG 1 4.200 0.321 -0.132 0.00 0.00 +0.036 C ATOM 27 C LIG 1 4.472 -1.038 0.502 0.00 0.00 +0.014 C ATOM 28 C LIG 1 5.952 -1.252 0.174 0.00 0.00 +0.008 C ATOM 29 C LIG 1 6.590 0.135 0.242 0.00 0.00 +0.032 C BRANCH 25 31 ATOM 30 C LIG 1 6.563 3.151 -0.304 0.00 0.00 +0.194 C ATOM 31 O LIG 1 5.610 2.179 -0.716 0.00 0.00 -0.380 OA ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 1 19 TORSDOF 7