REMARK Name = BDB030122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.431 -0.087 -0.465 0.00 0.00 +0.262 C ATOM 2 N LIG 1 -1.438 -1.012 -0.248 0.00 0.00 -0.228 N ATOM 3 H LIG 1 -1.252 -1.896 0.232 0.00 0.00 +0.171 HD ATOM 4 O LIG 1 -0.691 1.087 -0.723 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.358 -0.026 -0.587 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.006 0.353 -0.662 0.00 0.00 +0.026 A ATOM 7 C LIG 1 0.976 -0.555 -0.368 0.00 0.00 +0.075 A ATOM 8 C LIG 1 1.310 -1.856 0.005 0.00 0.00 +0.154 A ATOM 9 F LIG 1 0.348 -2.746 0.300 0.00 0.00 -0.203 F ATOM 10 C LIG 1 2.647 -2.244 0.082 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 3.060 -3.854 0.539 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 3.668 -1.339 -0.212 0.00 0.00 +0.033 A BRANCH 5 16 ATOM 13 C LIG 1 7.691 2.318 -1.219 0.00 0.00 +0.150 C ATOM 14 N LIG 1 6.291 1.982 -1.181 0.00 0.00 -0.339 N ATOM 15 C LIG 1 5.753 0.798 -0.756 0.00 0.00 +0.115 A ATOM 16 C LIG 1 4.390 0.950 -0.904 0.00 0.00 +0.089 A ATOM 17 N LIG 1 4.105 2.199 -1.409 0.00 0.00 -0.236 NA ATOM 18 C LIG 1 5.265 2.794 -1.564 0.00 0.00 +0.199 A ENDBRANCH 5 16 ENDBRANCH 1 7 BRANCH 2 19 ATOM 19 N LIG 1 -2.837 -0.421 -0.012 0.00 0.00 -0.108 NA ATOM 20 H LIG 1 -2.824 0.589 -0.234 0.00 0.00 +0.172 HD BRANCH 19 21 ATOM 21 S LIG 1 -3.400 -0.619 1.603 0.00 0.00 +0.075 S ATOM 22 O LIG 1 -2.918 0.540 2.326 0.00 0.00 -0.152 OA ATOM 23 O LIG 1 -2.982 -1.951 2.003 0.00 0.00 -0.152 OA BRANCH 21 24 ATOM 24 C LIG 1 -5.138 -0.557 1.475 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -5.767 -1.573 0.861 0.00 0.00 +0.114 A ATOM 26 N LIG 1 -7.137 -1.561 0.729 0.00 0.00 -0.327 N ATOM 27 H LIG 1 -7.613 -2.329 0.269 0.00 0.00 +0.168 HD ATOM 28 C LIG 1 -7.947 -0.551 1.194 0.00 0.00 +0.249 A ATOM 29 O LIG 1 -9.164 -0.559 1.065 0.00 0.00 -0.268 OA ATOM 30 C LIG 1 -7.249 0.573 1.874 0.00 0.00 +0.072 A ATOM 31 C LIG 1 -5.912 0.553 1.998 0.00 0.00 +0.035 A ENDBRANCH 21 24 ENDBRANCH 19 21 ENDBRANCH 2 19 TORSDOF 5