REMARK Name = BDB039784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.877 -0.252 -1.362 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -0.035 0.099 -1.810 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.798 -0.851 -0.103 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -1.778 -1.236 0.517 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.558 -0.911 0.390 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.574 -0.386 -0.370 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.732 -0.568 0.325 0.00 0.00 +0.138 A ATOM 8 C LIG 1 2.477 -1.205 1.528 0.00 0.00 +0.021 A ATOM 9 C LIG 1 3.560 -1.477 2.370 0.00 0.00 +0.013 A ATOM 10 C LIG 1 4.849 -1.086 1.954 0.00 0.00 +0.024 A ATOM 11 C LIG 1 5.107 -0.422 0.735 0.00 0.00 +0.033 A ATOM 12 C LIG 1 4.002 -0.175 -0.103 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.076 -1.423 1.566 0.00 0.00 +0.063 A BRANCH 11 14 ATOM 14 N LIG 1 6.412 -0.067 0.357 0.00 0.00 -0.336 N ATOM 15 C LIG 1 7.442 0.036 1.390 0.00 0.00 +0.129 C ATOM 16 C LIG 1 6.611 0.781 -0.818 0.00 0.00 +0.129 C ENDBRANCH 11 14 ENDBRANCH 3 5 BRANCH 1 17 ATOM 17 S LIG 1 -2.244 -0.204 -2.296 0.00 0.00 +0.078 S ATOM 18 O LIG 1 -2.690 -1.569 -2.452 0.00 0.00 -0.150 OA ATOM 19 O LIG 1 -1.896 0.610 -3.442 0.00 0.00 -0.150 OA BRANCH 17 21 ATOM 20 C LIG 1 -4.716 0.373 -1.156 0.00 0.00 +0.147 A ATOM 21 C LIG 1 -3.381 0.758 -1.329 0.00 0.00 +0.152 A ATOM 22 C LIG 1 -2.893 1.931 -0.729 0.00 0.00 +0.065 A ATOM 23 C LIG 1 -3.749 2.711 0.055 0.00 0.00 +0.128 A ATOM 24 C LIG 1 -5.087 2.343 0.226 0.00 0.00 +0.036 A ATOM 25 C LIG 1 -5.567 1.183 -0.392 0.00 0.00 +0.050 A BRANCH 23 26 ATOM 26 N LIG 1 -3.239 3.928 0.699 0.00 0.00 +0.056 N ATOM 27 O LIG 1 -4.053 4.657 1.282 0.00 0.00 -0.126 OA ATOM 28 O LIG 1 -2.022 4.148 0.623 0.00 0.00 -0.126 OA ENDBRANCH 23 26 BRANCH 20 29 ATOM 29 O LIG 1 -5.193 -0.719 -1.820 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 -5.094 -2.411 -0.046 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -5.954 -1.654 -1.046 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 20 29 ENDBRANCH 17 21 ENDBRANCH 1 17 TORSDOF 7