REMARK Name = BDB039813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.426 -3.158 2.416 0.00 0.00 +0.078 S ATOM 2 O LIG 1 0.746 -4.477 2.926 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -0.091 -2.126 3.284 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -0.582 -3.395 0.974 0.00 0.00 +0.150 A ATOM 5 C LIG 1 -1.910 -2.958 0.925 0.00 0.00 +0.147 A ATOM 6 C LIG 1 -2.630 -3.136 -0.262 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -2.036 -3.736 -1.376 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -0.719 -4.180 -1.317 0.00 0.00 +0.002 A ATOM 9 C LIG 1 0.009 -4.019 -0.140 0.00 0.00 +0.032 A BRANCH 5 10 ATOM 10 O LIG 1 -2.464 -2.449 2.063 0.00 0.00 -0.488 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.494 -1.471 1.936 0.00 0.00 +0.248 C BRANCH 11 12 ATOM 12 C LIG 1 -2.957 -0.136 1.418 0.00 0.00 +0.148 C BRANCH 12 13 ATOM 13 N LIG 1 -3.979 0.886 1.347 0.00 0.00 -0.278 N ATOM 14 H LIG 1 -3.947 1.691 1.960 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 -4.978 0.857 0.422 0.00 0.00 +0.401 C ATOM 16 O LIG 1 -5.130 -0.028 -0.406 0.00 0.00 -0.226 OA BRANCH 15 17 ATOM 17 O LIG 1 -5.764 1.945 0.592 0.00 0.00 -0.445 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.926 2.153 -0.251 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -7.557 3.456 0.268 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -6.515 2.357 -1.714 0.00 0.00 +0.055 C ATOM 21 C LIG 1 -7.944 1.019 -0.093 0.00 0.00 +0.055 C ENDBRANCH 17 18 ENDBRANCH 15 17 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 5 10 ENDBRANCH 1 4 BRANCH 1 23 ATOM 22 C LIG 1 1.986 -1.376 1.113 0.00 0.00 +0.298 C ATOM 23 N LIG 1 1.866 -2.585 1.807 0.00 0.00 -0.179 N ATOM 24 H LIG 1 2.649 -3.195 1.999 0.00 0.00 +0.177 HD ATOM 25 O LIG 1 1.013 -0.707 0.795 0.00 0.00 -0.265 OA BRANCH 22 31 ATOM 26 C LIG 1 6.922 1.167 -1.083 0.00 0.00 +0.033 A ATOM 27 C LIG 1 5.516 1.133 -1.027 0.00 0.00 +0.070 A ATOM 28 C LIG 1 4.902 0.164 -0.232 0.00 0.00 +0.138 A ATOM 29 C LIG 1 5.583 -0.792 0.501 0.00 0.00 +0.021 A ATOM 30 C LIG 1 4.587 -1.565 1.152 0.00 0.00 +0.063 A ATOM 31 C LIG 1 3.357 -1.037 0.786 0.00 0.00 +0.192 A ATOM 32 C LIG 1 6.981 -0.790 0.443 0.00 0.00 +0.013 A ATOM 33 O LIG 1 3.562 0.019 -0.061 0.00 0.00 -0.450 OA ATOM 34 C LIG 1 7.620 0.186 -0.348 0.00 0.00 +0.024 A BRANCH 26 36 ATOM 35 C LIG 1 8.956 2.503 -1.447 0.00 0.00 +0.129 C ATOM 36 N LIG 1 7.608 2.109 -1.865 0.00 0.00 -0.336 N ATOM 37 C LIG 1 6.848 3.123 -2.596 0.00 0.00 +0.129 C ENDBRANCH 26 36 ENDBRANCH 22 31 ENDBRANCH 1 23 TORSDOF 10