REMARK Name = BDB045361 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.844 -0.880 3.036 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.150 -0.124 3.725 0.00 0.00 +0.003 A ATOM 3 C LIG 1 -0.443 -0.434 5.072 0.00 0.00 +0.010 A ATOM 4 C LIG 1 0.207 -1.468 5.740 0.00 0.00 +0.001 A ATOM 5 C LIG 1 1.158 -2.220 5.070 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.466 -1.931 3.738 0.00 0.00 +0.024 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 2.881 0.008 -0.706 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 1.906 -1.106 -0.601 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.708 -1.658 0.829 0.00 0.00 +0.120 C ATOM 10 N LIG 1 1.199 -0.595 1.712 0.00 0.00 -0.327 N ATOM 11 C LIG 1 1.725 0.762 1.438 0.00 0.00 +0.120 C ATOM 12 C LIG 1 3.023 0.709 0.594 0.00 0.00 +0.103 C BRANCH 7 13 ATOM 13 C LIG 1 4.181 -0.465 -1.220 0.00 0.00 +0.106 C BRANCH 13 14 ATOM 14 C LIG 1 5.170 0.667 -1.535 0.00 0.00 +0.137 C BRANCH 14 22 ATOM 15 C LIG 1 8.641 -0.724 -4.877 0.00 0.00 +0.046 C ATOM 16 C LIG 1 7.945 -0.464 -3.591 0.00 0.00 -0.025 A ATOM 17 C LIG 1 8.453 -0.727 -2.279 0.00 0.00 +0.003 A ATOM 18 C LIG 1 7.479 -0.331 -1.358 0.00 0.00 +0.049 A ATOM 19 C LIG 1 7.670 -0.457 0.028 0.00 0.00 +0.026 A ATOM 20 C LIG 1 8.877 -0.997 0.480 0.00 0.00 +0.002 A ATOM 21 C LIG 1 9.861 -1.399 -0.416 0.00 0.00 +0.001 A ATOM 22 N LIG 1 6.414 0.152 -2.090 0.00 0.00 -0.345 N ATOM 23 C LIG 1 9.662 -1.270 -1.795 0.00 0.00 +0.010 A ATOM 24 C LIG 1 6.687 0.079 -3.431 0.00 0.00 +0.090 A ENDBRANCH 14 22 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 2 25 ATOM 25 C LIG 1 -0.953 0.933 3.073 0.00 0.00 -0.014 A ATOM 26 C LIG 1 -1.749 0.642 1.951 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -2.516 1.637 1.332 0.00 0.00 +0.038 A ATOM 28 C LIG 1 -2.480 2.947 1.825 0.00 0.00 +0.032 A ATOM 29 C LIG 1 -1.700 3.254 2.941 0.00 0.00 +0.053 A ATOM 30 C LIG 1 -0.946 2.251 3.563 0.00 0.00 +0.027 A BRANCH 27 31 ATOM 31 C LIG 1 -3.353 1.359 0.133 0.00 0.00 +0.244 C ATOM 32 N LIG 1 -3.806 0.065 -0.020 0.00 0.00 -0.311 N ATOM 33 H LIG 1 -3.714 -0.589 0.746 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -3.631 2.269 -0.639 0.00 0.00 -0.270 OA BRANCH 32 35 ATOM 35 C LIG 1 -4.706 -0.294 -1.099 0.00 0.00 +0.106 C BRANCH 35 36 ATOM 36 C LIG 1 -6.160 0.012 -0.746 0.00 0.00 +0.034 C BRANCH 36 37 ATOM 37 C LIG 1 -7.089 -0.355 -1.906 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -8.504 -0.196 -1.556 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -9.386 -0.666 -2.627 0.00 0.00 +0.084 C ATOM 40 C LIG 1 -10.739 -0.106 -2.220 0.00 0.00 +0.017 C ATOM 41 C LIG 1 -10.418 1.159 -1.433 0.00 0.00 +0.017 C ATOM 42 C LIG 1 -8.899 1.198 -1.333 0.00 0.00 +0.084 C ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 31 BRANCH 29 43 ATOM 43 C LIG 1 -1.665 4.593 3.450 0.00 0.00 +0.099 C ATOM 44 N LIG 1 -1.630 5.673 3.873 0.00 0.00 -0.191 NA ENDBRANCH 29 43 ENDBRANCH 2 25 TORSDOF 11