REMARK Name = BDB058770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.852 1.113 -0.385 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.185 0.468 0.689 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.755 -0.719 1.233 0.00 0.00 +0.005 A ATOM 4 C LIG 1 -0.066 -1.364 2.290 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.132 -0.876 2.810 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.682 0.279 2.287 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.990 -1.227 0.714 0.00 0.00 +0.038 A ATOM 8 C LIG 1 -2.592 -0.571 -0.367 0.00 0.00 +0.025 A ATOM 9 C LIG 1 1.032 0.939 1.244 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.035 0.586 -0.902 0.00 0.00 +0.027 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -2.546 -2.410 1.272 0.00 0.00 -0.316 N ATOM 12 C LIG 1 -4.055 -2.531 1.344 0.00 0.00 +0.182 C ATOM 13 C LIG 1 -4.357 -3.946 0.850 0.00 0.00 +0.035 C ATOM 14 C LIG 1 -3.233 -4.219 -0.129 0.00 0.00 +0.021 C ATOM 15 C LIG 1 -2.024 -3.610 0.567 0.00 0.00 +0.106 C BRANCH 12 16 ATOM 16 C LIG 1 -4.521 -2.362 2.795 0.00 0.00 +0.325 C ATOM 17 O LIG 1 -5.668 -2.519 3.184 0.00 0.00 -0.249 OA BRANCH 16 18 ATOM 18 O LIG 1 -3.497 -2.022 3.619 0.00 0.00 -0.479 OA ATOM 19 H LIG 1 -2.693 -1.976 3.043 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 7 11 BRANCH 1 20 ATOM 20 N LIG 1 -0.372 2.309 -1.021 0.00 0.00 -0.192 N BRANCH 20 21 ATOM 21 S LIG 1 0.446 2.194 -2.497 0.00 0.00 +0.075 S ATOM 22 O LIG 1 -0.174 1.177 -3.322 0.00 0.00 -0.150 OA ATOM 23 O LIG 1 0.653 3.535 -3.007 0.00 0.00 -0.150 OA BRANCH 21 27 ATOM 24 C LIG 1 4.576 0.601 -1.324 0.00 0.00 +0.120 A ATOM 25 C LIG 1 3.529 -0.283 -1.610 0.00 0.00 +0.047 A ATOM 26 C LIG 1 2.268 0.197 -1.972 0.00 0.00 +0.032 A ATOM 27 C LIG 1 2.050 1.575 -2.025 0.00 0.00 +0.109 A ATOM 28 C LIG 1 3.094 2.470 -1.766 0.00 0.00 +0.032 A ATOM 29 C LIG 1 4.355 1.978 -1.409 0.00 0.00 +0.047 A BRANCH 24 31 ATOM 30 C LIG 1 6.870 0.845 -0.742 0.00 0.00 +0.277 C ATOM 31 O LIG 1 5.753 -0.003 -0.980 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 21 27 ENDBRANCH 20 21 BRANCH 20 32 ATOM 32 C LIG 1 -0.270 3.559 -0.247 0.00 0.00 +0.251 C BRANCH 32 33 ATOM 33 C LIG 1 -0.980 4.727 -0.893 0.00 0.00 +0.324 C ATOM 34 O LIG 1 -0.695 5.904 -0.722 0.00 0.00 -0.249 OA BRANCH 33 35 ATOM 35 O LIG 1 -2.047 4.389 -1.647 0.00 0.00 -0.479 OA ATOM 36 H LIG 1 -2.359 5.239 -2.022 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 20 32 ENDBRANCH 1 20 TORSDOF 10