REMARK Name = BDB045540 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.065 -0.337 1.909 0.00 0.00 +0.272 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.279 0.247 2.331 0.00 0.00 +0.303 C BRANCH 2 3 ATOM 3 O LIG 1 -1.322 -0.413 1.609 0.00 0.00 -0.390 OA BRANCH 3 6 ATOM 4 C LIG 1 -3.357 -1.375 0.212 0.00 0.00 +0.070 C ATOM 5 C LIG 1 -3.536 -0.405 1.359 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -2.556 0.070 2.070 0.00 0.00 -0.089 NA BRANCH 5 7 ATOM 7 C LIG 1 -4.922 0.001 1.705 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -5.772 0.647 0.785 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -7.079 0.953 1.213 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -7.515 0.641 2.505 0.00 0.00 +0.001 A ATOM 11 C LIG 1 -6.651 0.021 3.403 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.354 -0.296 3.007 0.00 0.00 +0.010 A BRANCH 8 13 ATOM 13 C LIG 1 -5.348 1.050 -0.568 0.00 0.00 -0.017 A ATOM 14 C LIG 1 -4.284 1.947 -0.756 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -3.882 2.326 -2.039 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -4.542 1.819 -3.155 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -5.605 0.934 -2.990 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -6.005 0.554 -1.707 0.00 0.00 +0.008 A ENDBRANCH 8 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 O LIG 1 1.378 0.124 0.591 0.00 0.00 -0.489 OA BRANCH 19 20 ATOM 20 C LIG 1 2.553 -0.307 0.042 0.00 0.00 +0.121 A ATOM 21 C LIG 1 2.801 0.165 -1.249 0.00 0.00 +0.046 A ATOM 22 C LIG 1 3.965 -0.194 -1.931 0.00 0.00 +0.007 A ATOM 23 C LIG 1 4.903 -1.041 -1.329 0.00 0.00 -0.042 A ATOM 24 C LIG 1 4.655 -1.508 -0.030 0.00 0.00 +0.007 A ATOM 25 C LIG 1 3.487 -1.145 0.650 0.00 0.00 +0.046 A BRANCH 23 26 ATOM 26 C LIG 1 6.175 -1.425 -2.050 0.00 0.00 +0.083 C BRANCH 26 27 ATOM 27 C LIG 1 7.343 -0.566 -1.684 0.00 0.00 +0.058 A ATOM 28 C LIG 1 8.364 -0.881 -0.875 0.00 0.00 +0.204 A ATOM 29 N LIG 1 9.308 0.089 -0.745 0.00 0.00 -0.287 N ATOM 30 H LIG 1 10.138 0.030 -0.178 0.00 0.00 +0.172 HD ATOM 31 C LIG 1 9.083 1.238 -1.465 0.00 0.00 +0.291 A ATOM 32 O LIG 1 9.796 2.225 -1.498 0.00 0.00 -0.260 OA ATOM 33 S LIG 1 7.572 1.038 -2.357 0.00 0.00 -0.028 S BRANCH 28 34 ATOM 34 O LIG 1 8.518 -2.050 -0.203 0.00 0.00 -0.493 OA ATOM 35 H LIG 1 9.339 -1.986 0.309 0.00 0.00 +0.294 HD ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 10