REMARK Name = BDB045546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.408 -0.149 -0.037 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.895 -1.206 -0.808 0.00 0.00 +0.046 A ATOM 3 C LIG 1 3.175 -1.153 -1.366 0.00 0.00 +0.007 A ATOM 4 C LIG 1 3.988 -0.033 -1.162 0.00 0.00 -0.042 A ATOM 5 C LIG 1 3.499 1.024 -0.382 0.00 0.00 +0.007 A ATOM 6 C LIG 1 2.216 0.967 0.175 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.143 -0.333 0.448 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -0.408 0.717 1.250 0.00 0.00 +0.272 C BRANCH 8 9 ATOM 9 C LIG 1 -1.813 0.318 1.689 0.00 0.00 +0.303 C BRANCH 9 10 ATOM 10 O LIG 1 -2.692 0.393 0.563 0.00 0.00 -0.390 OA BRANCH 10 13 ATOM 11 C LIG 1 -4.411 0.290 -1.439 0.00 0.00 +0.070 C ATOM 12 C LIG 1 -4.837 0.111 0.005 0.00 0.00 +0.086 C ATOM 13 N LIG 1 -4.001 0.148 1.001 0.00 0.00 -0.089 NA BRANCH 12 14 ATOM 14 C LIG 1 -6.280 -0.107 0.297 0.00 0.00 +0.017 A ATOM 15 C LIG 1 -6.651 -0.766 1.464 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -7.937 -1.013 1.821 0.00 0.00 -0.263 NA ATOM 17 C LIG 1 -8.895 -0.571 0.979 0.00 0.00 +0.111 A ATOM 18 C LIG 1 -8.628 0.108 -0.199 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -7.298 0.345 -0.544 0.00 0.00 +0.013 A ENDBRANCH 12 14 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 20 ATOM 20 C LIG 1 5.381 0.030 -1.747 0.00 0.00 +0.083 C BRANCH 20 21 ATOM 21 C LIG 1 6.444 -0.393 -0.784 0.00 0.00 +0.058 A ATOM 22 C LIG 1 7.293 0.395 -0.109 0.00 0.00 +0.204 A ATOM 23 N LIG 1 8.181 -0.267 0.679 0.00 0.00 -0.287 N ATOM 24 H LIG 1 8.884 0.159 1.259 0.00 0.00 +0.172 HD ATOM 25 C LIG 1 8.086 -1.638 0.659 0.00 0.00 +0.291 A ATOM 26 O LIG 1 8.779 -2.423 1.283 0.00 0.00 -0.260 OA ATOM 27 S LIG 1 6.779 -2.081 -0.443 0.00 0.00 -0.028 S BRANCH 22 28 ATOM 28 O LIG 1 7.327 1.751 -0.152 0.00 0.00 -0.493 OA ATOM 29 H LIG 1 8.033 2.044 0.445 0.00 0.00 +0.294 HD ENDBRANCH 22 28 ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 9