REMARK Name = BDB022106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.659 0.258 1.412 0.00 0.00 +0.063 A ATOM 2 N LIG 1 1.747 0.804 0.710 0.00 0.00 -0.201 N ATOM 3 N LIG 1 1.306 1.590 -0.327 0.00 0.00 -0.171 NA ATOM 4 C LIG 1 -0.012 1.628 -0.203 0.00 0.00 +0.148 A ATOM 5 C LIG 1 -0.486 0.809 0.830 0.00 0.00 +0.078 A ENDROOT BRANCH 5 6 ATOM 6 C LIG 1 -1.868 0.615 1.247 0.00 0.00 +0.250 C ATOM 7 N LIG 1 -2.804 0.321 0.260 0.00 0.00 -0.295 N ATOM 8 C LIG 1 -2.484 -0.154 -1.091 0.00 0.00 +0.123 C ATOM 9 C LIG 1 -3.534 -1.158 -1.609 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.908 -0.617 -1.647 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -5.152 0.365 -0.567 0.00 0.00 +0.103 C ATOM 12 C LIG 1 -4.213 0.248 0.645 0.00 0.00 +0.123 C ATOM 13 O LIG 1 -2.187 0.719 2.430 0.00 0.00 -0.270 OA BRANCH 10 14 ATOM 14 C LIG 1 -5.927 -1.679 -1.651 0.00 0.00 +0.112 C BRANCH 14 15 ATOM 15 C LIG 1 -5.857 -2.624 -2.862 0.00 0.00 +0.171 C BRANCH 15 16 ATOM 16 O LIG 1 -6.915 -3.579 -2.809 0.00 0.00 -0.394 OA ATOM 17 H LIG 1 -6.771 -4.132 -2.022 0.00 0.00 +0.209 HD ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 5 6 BRANCH 2 18 ATOM 18 C LIG 1 3.178 0.671 0.908 0.00 0.00 +0.252 A ATOM 19 N LIG 1 3.987 1.292 0.020 0.00 0.00 -0.210 NA ATOM 20 C LIG 1 5.322 1.198 0.190 0.00 0.00 +0.083 A ATOM 21 C LIG 1 5.874 0.494 1.238 0.00 0.00 +0.049 A ATOM 22 C LIG 1 4.982 -0.105 2.093 0.00 0.00 +0.117 A ATOM 23 N LIG 1 3.647 -0.033 1.951 0.00 0.00 -0.219 NA BRANCH 20 24 ATOM 24 C LIG 1 6.102 1.913 -0.837 0.00 0.00 +0.038 A ATOM 25 S LIG 1 7.822 1.891 -0.863 0.00 0.00 -0.095 S ATOM 26 C LIG 1 7.899 2.880 -2.252 0.00 0.00 +0.046 A ATOM 27 C LIG 1 6.648 3.230 -2.704 0.00 0.00 +0.008 A ATOM 28 C LIG 1 5.619 2.674 -1.892 0.00 0.00 +0.017 A ENDBRANCH 20 24 ENDBRANCH 2 18 BRANCH 1 30 ATOM 29 C LIG 1 1.320 -2.077 2.198 0.00 0.00 +0.014 C ATOM 30 C LIG 1 0.688 -0.733 2.555 0.00 0.00 +0.033 C ATOM 31 C LIG 1 1.177 -0.137 3.872 0.00 0.00 +0.014 C ENDBRANCH 1 30 TORSDOF 7