REMARK Name = BDB061689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.458 -4.701 -3.705 0.00 0.00 +0.090 C ATOM 2 C LIG 1 -1.114 -4.089 -3.725 0.00 0.00 +0.152 A ATOM 3 N LIG 1 -0.625 -3.311 -2.702 0.00 0.00 -0.195 N ATOM 4 C LIG 1 0.643 -2.944 -3.100 0.00 0.00 +0.199 A ATOM 5 C LIG 1 1.424 -2.111 -2.238 0.00 0.00 +0.076 A ATOM 6 C LIG 1 0.844 -1.749 -1.081 0.00 0.00 +0.061 A ATOM 7 C LIG 1 -0.540 -2.206 -0.797 0.00 0.00 +0.148 A ATOM 8 N LIG 1 0.896 -3.459 -4.288 0.00 0.00 -0.126 NA ATOM 9 N LIG 1 -1.277 -2.957 -1.556 0.00 0.00 -0.159 NA ATOM 10 N LIG 1 -0.209 -4.180 -4.679 0.00 0.00 -0.132 NA ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -1.110 -1.703 0.514 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.027 -0.669 0.453 0.00 0.00 -0.275 N ATOM 13 C LIG 1 -2.684 -0.193 -0.772 0.00 0.00 +0.167 C ATOM 14 C LIG 1 -2.907 1.334 -0.743 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -3.031 1.942 0.479 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -3.239 2.933 0.446 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 -2.732 1.303 1.767 0.00 0.00 +0.100 C ATOM 18 O LIG 1 -3.092 1.987 -1.769 0.00 0.00 -0.274 OA ATOM 19 C LIG 1 -4.042 -0.898 -0.932 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -4.794 -1.046 0.378 0.00 0.00 -0.040 A ATOM 21 C LIG 1 -4.163 -0.785 1.615 0.00 0.00 -0.022 A ATOM 22 C LIG 1 -4.878 -0.982 2.807 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -6.200 -1.430 2.773 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.820 -1.686 1.552 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.120 -1.500 0.359 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -2.728 -0.257 1.667 0.00 0.00 +0.128 C ATOM 27 O LIG 1 -0.671 -2.196 1.547 0.00 0.00 -0.268 OA BRANCH 17 28 ATOM 28 C LIG 1 -1.443 1.928 2.371 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -1.293 1.587 3.857 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -0.150 1.583 1.629 0.00 0.00 +0.009 C ENDBRANCH 17 28 ENDBRANCH 7 11 BRANCH 5 31 ATOM 31 N LIG 1 2.702 -1.747 -2.650 0.00 0.00 -0.338 N ATOM 32 H LIG 1 2.870 -2.036 -3.619 0.00 0.00 +0.146 HD BRANCH 31 33 ATOM 33 C LIG 1 3.593 -0.686 -2.191 0.00 0.00 +0.073 C ATOM 34 C LIG 1 4.220 -1.009 -0.836 0.00 0.00 +0.037 C ATOM 35 C LIG 1 5.096 0.145 -0.349 0.00 0.00 +0.086 C ATOM 36 N LIG 1 4.336 1.405 -0.323 0.00 0.00 -0.299 NA ATOM 37 C LIG 1 3.875 1.757 -1.674 0.00 0.00 +0.086 C ATOM 38 C LIG 1 2.926 0.688 -2.211 0.00 0.00 +0.037 C BRANCH 36 39 ATOM 39 C LIG 1 5.135 2.498 0.275 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 4.394 3.283 1.387 0.00 0.00 +0.119 C ATOM 41 F LIG 1 5.261 4.240 1.848 0.00 0.00 -0.241 F ATOM 42 C LIG 1 4.046 2.391 2.577 0.00 0.00 +0.048 C ATOM 43 C LIG 1 3.155 4.013 0.880 0.00 0.00 +0.048 C ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 5 31 TORSDOF 6