REMARK Name = BDB027116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.352 -2.577 -0.341 0.00 0.00 +0.186 C ATOM 2 O LIG 1 2.089 -3.521 -0.641 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.383 -0.152 -1.552 0.00 0.00 +0.039 A ATOM 4 C LIG 1 -3.447 -1.552 -1.506 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -2.266 -2.251 -1.213 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.043 -1.619 -0.960 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.078 -2.650 -0.687 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.743 -3.857 -0.839 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -1.004 -0.210 -1.053 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -2.049 -3.607 -1.143 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -2.752 -4.314 -1.311 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -2.171 0.508 -1.347 0.00 0.00 +0.014 A BRANCH 3 15 ATOM 13 N LIG 1 -5.792 0.172 -1.409 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -5.794 -0.630 -0.794 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 -4.586 0.670 -1.859 0.00 0.00 +0.244 C ATOM 16 O LIG 1 -4.469 1.738 -2.446 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 -7.034 0.904 -1.579 0.00 0.00 +0.138 C BRANCH 17 19 ATOM 18 C LIG 1 -7.482 1.032 0.929 0.00 0.00 +0.042 C ATOM 19 C LIG 1 -7.430 1.812 -0.388 0.00 0.00 +0.076 C ATOM 20 C LIG 1 -6.501 3.018 -0.249 0.00 0.00 +0.042 C BRANCH 19 21 ATOM 21 O LIG 1 -8.747 2.333 -0.631 0.00 0.00 -0.388 OA ATOM 22 H LIG 1 -9.373 1.590 -0.650 0.00 0.00 +0.210 HD ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 7 BRANCH 1 23 ATOM 23 C LIG 1 1.884 -1.319 0.395 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 C LIG 1 2.756 -1.565 1.629 0.00 0.00 -0.023 A ATOM 25 C LIG 1 3.678 -2.617 1.736 0.00 0.00 +0.005 A ATOM 26 C LIG 1 4.472 -2.764 2.877 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.368 -1.857 3.928 0.00 0.00 +0.000 A ATOM 28 C LIG 1 3.470 -0.797 3.838 0.00 0.00 +0.000 A ATOM 29 C LIG 1 2.675 -0.651 2.700 0.00 0.00 +0.005 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 N LIG 1 2.506 -0.339 -0.536 0.00 0.00 -0.303 NA ATOM 31 H LIG 1 2.893 0.415 0.035 0.00 0.00 +0.123 HD BRANCH 30 32 ATOM 32 C LIG 1 3.587 -0.899 -1.359 0.00 0.00 +0.086 C BRANCH 32 33 ATOM 33 C LIG 1 4.384 0.208 -2.075 0.00 0.00 +0.050 C BRANCH 33 34 ATOM 34 C LIG 1 5.113 1.143 -1.133 0.00 0.00 -0.046 A ATOM 35 C LIG 1 6.145 0.668 -0.312 0.00 0.00 +0.005 A ATOM 36 C LIG 1 6.801 1.529 0.573 0.00 0.00 +0.019 A ATOM 37 C LIG 1 6.434 2.876 0.642 0.00 0.00 +0.052 A ATOM 38 C LIG 1 5.410 3.358 -0.179 0.00 0.00 +0.019 A ATOM 39 C LIG 1 4.754 2.495 -1.061 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 7.105 3.758 1.551 0.00 0.00 +0.099 C ATOM 41 N LIG 1 7.646 4.474 2.288 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 12