REMARK Name = BDB026817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.018 -1.020 -0.295 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.038 -2.148 -0.386 0.00 0.00 -0.023 A ATOM 3 C LIG 1 -2.400 -2.884 0.754 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -3.346 -3.905 0.671 0.00 0.00 +0.000 A ATOM 5 C LIG 1 -3.940 -4.207 -0.553 0.00 0.00 +0.000 A ATOM 6 C LIG 1 -3.587 -3.489 -1.694 0.00 0.00 +0.000 A ATOM 7 C LIG 1 -2.642 -2.465 -1.613 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 0.278 -1.557 0.198 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 0.469 -2.432 -0.289 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 1.383 -0.621 -0.024 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.669 -1.161 0.618 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.980 1.504 -0.058 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.053 1.794 0.947 0.00 0.00 +0.029 A ATOM 14 C LIG 1 3.988 0.922 1.169 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.840 -0.234 0.387 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.771 -0.502 -0.628 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.840 0.365 -0.853 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 7.331 2.618 -0.334 0.00 0.00 +0.056 S ATOM 19 O LIG 1 6.888 3.958 -0.035 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 7.968 2.269 -1.583 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 8.410 2.142 0.870 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 8.003 1.489 1.538 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 9.249 1.763 0.428 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -1.565 0.136 0.598 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -1.093 0.419 1.700 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.669 0.927 0.043 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -3.942 1.242 0.637 0.00 0.00 +0.028 A ATOM 28 C LIG 1 -4.610 2.078 -0.271 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -5.886 2.609 -0.029 0.00 0.00 +0.026 A ATOM 30 C LIG 1 -6.524 2.277 1.169 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -5.912 1.434 2.088 0.00 0.00 +0.021 A ATOM 32 N LIG 1 -3.794 2.243 -1.364 0.00 0.00 -0.360 N ATOM 33 H LIG 1 -4.026 2.808 -2.170 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 -4.640 0.919 1.824 0.00 0.00 +0.051 A ATOM 35 CL LIG 1 -3.914 -0.172 2.920 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -2.631 1.546 -1.195 0.00 0.00 +0.095 A ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 9