REMARK Name = BDB015465 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.221 -0.836 -0.978 0.00 0.00 +0.145 A ATOM 2 N LIG 1 0.179 0.472 -0.723 0.00 0.00 -0.178 NA ATOM 3 C LIG 1 -0.810 0.860 0.097 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -1.683 0.044 0.702 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.562 -1.273 0.447 0.00 0.00 +0.081 A ATOM 6 C LIG 1 -0.618 -1.771 -0.424 0.00 0.00 +0.073 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -2.536 -2.153 1.136 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.122 -3.304 1.701 0.00 0.00 +0.098 A ATOM 9 N LIG 1 -2.994 -4.159 2.357 0.00 0.00 -0.317 N ATOM 10 C LIG 1 -2.456 -5.381 2.935 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -4.355 -3.887 2.491 0.00 0.00 +0.254 A ATOM 12 O LIG 1 -5.157 -4.632 3.048 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -4.822 -2.589 1.904 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -6.268 -2.253 2.073 0.00 0.00 +0.049 C ATOM 15 C LIG 1 -3.938 -1.796 1.277 0.00 0.00 +0.020 A ENDBRANCH 5 7 BRANCH 1 16 ATOM 16 N LIG 1 1.286 -1.215 -1.825 0.00 0.00 -0.204 N ATOM 17 H LIG 1 1.072 -1.938 -2.510 0.00 0.00 +0.175 HD BRANCH 16 18 ATOM 18 S LIG 1 2.721 -1.606 -1.036 0.00 0.00 +0.044 S ATOM 19 O LIG 1 3.500 -2.322 -2.025 0.00 0.00 -0.155 OA ATOM 20 O LIG 1 2.400 -2.221 0.234 0.00 0.00 -0.155 OA BRANCH 18 21 ATOM 21 C LIG 1 3.470 0.003 -0.780 0.00 0.00 +0.188 C BRANCH 21 22 ATOM 22 C LIG 1 4.870 -0.130 -0.193 0.00 0.00 +0.024 C BRANCH 22 24 ATOM 23 C LIG 1 6.908 1.115 0.611 0.00 0.00 +0.004 C ATOM 24 C LIG 1 5.509 1.240 0.029 0.00 0.00 -0.002 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 18 ENDBRANCH 1 16 BRANCH 3 25 ATOM 25 O LIG 1 -0.928 2.203 0.434 0.00 0.00 -0.419 OA BRANCH 25 26 ATOM 26 C LIG 1 -0.373 3.087 -0.467 0.00 0.00 +0.191 A ATOM 27 C LIG 1 -1.101 3.457 -1.612 0.00 0.00 +0.164 A ATOM 28 C LIG 1 -0.542 4.381 -2.500 0.00 0.00 +0.049 A ATOM 29 C LIG 1 0.715 4.937 -2.244 0.00 0.00 +0.005 A ATOM 30 C LIG 1 1.423 4.578 -1.097 0.00 0.00 +0.023 A ATOM 31 C LIG 1 0.880 3.655 -0.198 0.00 0.00 +0.098 A BRANCH 27 32 ATOM 32 O LIG 1 -2.327 2.865 -1.763 0.00 0.00 -0.491 OA ATOM 33 C LIG 1 -3.104 3.243 -2.892 0.00 0.00 +0.277 C ENDBRANCH 27 32 BRANCH 31 34 ATOM 34 C LIG 1 1.624 3.293 0.971 0.00 0.00 +0.103 C ATOM 35 N LIG 1 2.259 3.004 1.899 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 10