REMARK Name = BDB001561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.537 2.078 -0.443 0.00 0.00 -0.313 NA ATOM 2 H LIG 1 -1.485 1.295 -1.108 0.00 0.00 +0.122 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.922 1.561 0.878 0.00 0.00 +0.098 C BRANCH 3 4 ATOM 4 C LIG 1 -3.085 0.550 0.826 0.00 0.00 +0.125 C BRANCH 4 5 ATOM 5 N LIG 1 -2.716 -0.845 0.414 0.00 0.00 -0.171 NA BRANCH 5 6 ATOM 6 S LIG 1 -2.524 -1.195 -1.233 0.00 0.00 +0.061 S ATOM 7 O LIG 1 -1.480 -0.332 -1.746 0.00 0.00 -0.153 OA ATOM 8 O LIG 1 -2.415 -2.632 -1.378 0.00 0.00 -0.153 OA BRANCH 6 12 ATOM 9 C LIG 1 -6.546 0.032 -3.036 0.00 0.00 +0.025 A ATOM 10 C LIG 1 -6.423 -1.148 -2.295 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.199 -1.515 -1.731 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -4.075 -0.711 -1.943 0.00 0.00 +0.106 A ATOM 13 C LIG 1 -4.161 0.431 -2.739 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -5.397 0.788 -3.293 0.00 0.00 +0.024 A BRANCH 9 15 ATOM 15 N LIG 1 -7.739 0.323 -3.701 0.00 0.00 -0.358 N ATOM 16 H LIG 1 -7.845 1.304 -3.954 0.00 0.00 +0.142 HD ATOM 17 H LIG 1 -8.573 -0.051 -3.247 0.00 0.00 +0.142 HD ENDBRANCH 9 15 ENDBRANCH 6 12 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -1.723 -1.520 1.290 0.00 0.00 +0.144 C BRANCH 18 19 ATOM 19 C LIG 1 -2.176 -1.647 2.729 0.00 0.00 -0.032 A ATOM 20 C LIG 1 -3.323 -2.401 3.035 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -3.759 -2.530 4.355 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.053 -1.910 5.385 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -1.909 -1.162 5.095 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -1.471 -1.028 3.773 0.00 0.00 +0.005 A ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 -0.210 2.712 -0.389 0.00 0.00 +0.098 C BRANCH 25 26 ATOM 26 C LIG 1 0.934 1.709 -0.650 0.00 0.00 +0.125 C BRANCH 26 27 ATOM 27 N LIG 1 2.224 2.297 -0.256 0.00 0.00 -0.171 NA BRANCH 27 28 ATOM 28 S LIG 1 2.836 1.988 1.277 0.00 0.00 +0.061 S ATOM 29 O LIG 1 3.885 2.946 1.550 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 1.711 1.847 2.184 0.00 0.00 -0.153 OA BRANCH 28 31 ATOM 31 C LIG 1 3.588 0.378 1.158 0.00 0.00 +0.106 A ATOM 32 C LIG 1 2.804 -0.771 1.289 0.00 0.00 +0.030 A ATOM 33 C LIG 1 3.411 -2.034 1.266 0.00 0.00 +0.024 A ATOM 34 C LIG 1 4.793 -2.158 1.092 0.00 0.00 +0.025 A ATOM 35 C LIG 1 5.575 -0.998 1.055 0.00 0.00 +0.024 A ATOM 36 C LIG 1 4.978 0.268 1.077 0.00 0.00 +0.030 A BRANCH 34 37 ATOM 37 N LIG 1 5.400 -3.417 1.187 0.00 0.00 -0.358 N ATOM 38 H LIG 1 4.796 -4.173 0.874 0.00 0.00 +0.142 HD ATOM 39 H LIG 1 6.317 -3.455 0.749 0.00 0.00 +0.142 HD ENDBRANCH 34 37 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 40 ATOM 40 C LIG 1 3.087 2.804 -1.333 0.00 0.00 +0.144 C BRANCH 40 41 ATOM 41 C LIG 1 4.135 1.852 -1.854 0.00 0.00 -0.032 A ATOM 42 C LIG 1 5.492 2.201 -1.790 0.00 0.00 +0.005 A ATOM 43 C LIG 1 6.474 1.339 -2.285 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.111 0.123 -2.857 0.00 0.00 +0.000 A ATOM 45 C LIG 1 4.767 -0.232 -2.940 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.785 0.627 -2.443 0.00 0.00 +0.005 A ENDBRANCH 40 41 ENDBRANCH 27 40 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 16