REMARK Name = BDB052216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.733 -1.537 -2.569 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -0.886 -0.261 -3.126 0.00 0.00 +0.007 A ATOM 3 C LIG 1 0.138 0.684 -3.033 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.341 0.373 -2.397 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.506 -0.899 -1.851 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.479 -1.847 -1.942 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.841 -2.556 -2.699 0.00 0.00 +0.065 C BRANCH 7 8 ATOM 8 C LIG 1 -2.650 -2.974 -1.445 0.00 0.00 +0.170 C BRANCH 8 12 ATOM 9 N LIG 1 -4.996 -0.382 1.177 0.00 0.00 -0.327 N ATOM 10 C LIG 1 -3.923 0.227 0.359 0.00 0.00 +0.120 C ATOM 11 C LIG 1 -2.898 -0.821 -0.152 0.00 0.00 +0.104 C ATOM 12 N LIG 1 -3.545 -1.925 -0.883 0.00 0.00 -0.287 NA ATOM 13 C LIG 1 -4.674 -2.496 -0.104 0.00 0.00 +0.104 C ATOM 14 C LIG 1 -4.939 -1.847 1.274 0.00 0.00 +0.120 C BRANCH 9 18 ATOM 15 C LIG 1 -7.402 3.893 1.804 0.00 0.00 +0.044 C ATOM 16 C LIG 1 -7.427 2.430 1.473 0.00 0.00 -0.049 A ATOM 17 C LIG 1 -6.235 1.686 1.455 0.00 0.00 +0.026 A ATOM 18 C LIG 1 -6.211 0.304 1.186 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -7.447 -0.313 0.955 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -8.646 0.410 0.980 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -8.637 1.776 1.244 0.00 0.00 +0.003 A ENDBRANCH 9 18 ENDBRANCH 8 12 BRANCH 8 22 ATOM 22 C LIG 1 -1.815 -3.720 -0.394 0.00 0.00 +0.322 C ATOM 23 O LIG 1 -1.803 -3.559 0.817 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.090 -4.732 -0.923 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -0.677 -5.155 -0.141 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 8 22 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 26 ATOM 26 O LIG 1 2.251 1.392 -2.379 0.00 0.00 -0.492 OA BRANCH 26 27 ATOM 27 C LIG 1 3.535 1.159 -1.797 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 3.505 1.426 -0.294 0.00 0.00 +0.100 C BRANCH 28 29 ATOM 29 C LIG 1 4.785 1.068 0.364 0.00 0.00 +0.086 A ATOM 30 C LIG 1 5.048 0.094 1.304 0.00 0.00 +0.126 A ATOM 31 C LIG 1 4.239 -0.922 1.998 0.00 0.00 +0.088 C ATOM 32 O LIG 1 6.379 0.151 1.607 0.00 0.00 -0.440 OA ATOM 33 C LIG 1 6.864 1.168 0.824 0.00 0.00 +0.228 A ATOM 34 N LIG 1 5.949 1.736 0.060 0.00 0.00 -0.214 NA BRANCH 33 35 ATOM 35 C LIG 1 8.289 1.467 0.932 0.00 0.00 +0.037 A ATOM 36 C LIG 1 8.850 2.467 0.122 0.00 0.00 +0.013 A ATOM 37 C LIG 1 10.210 2.776 0.201 0.00 0.00 +0.001 A ATOM 38 C LIG 1 11.028 2.089 1.094 0.00 0.00 +0.000 A ATOM 39 C LIG 1 10.489 1.093 1.905 0.00 0.00 +0.001 A ATOM 40 C LIG 1 9.128 0.784 1.825 0.00 0.00 +0.013 A ENDBRANCH 33 35 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 11