REMARK Name = BDB020626 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.453 1.041 0.080 0.00 0.00 +0.043 A ATOM 2 C LIG 1 0.444 1.888 -0.579 0.00 0.00 -0.017 A ATOM 3 C LIG 1 0.968 3.199 -1.109 0.00 0.00 +0.046 C ATOM 4 C LIG 1 -0.843 1.436 -0.644 0.00 0.00 +0.044 A ATOM 5 N LIG 1 -1.133 0.169 -0.055 0.00 0.00 -0.318 N ATOM 6 C LIG 1 -0.175 -0.629 0.569 0.00 0.00 +0.047 A ATOM 7 C LIG 1 -0.769 -1.785 1.023 0.00 0.00 +0.031 A ATOM 8 C LIG 1 -2.146 -1.724 0.696 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -2.331 -0.518 0.045 0.00 0.00 +0.095 A ATOM 10 C LIG 1 1.158 -0.152 0.625 0.00 0.00 +0.039 A ENDROOT BRANCH 8 11 ATOM 11 C LIG 1 -3.188 -2.763 1.009 0.00 0.00 +0.023 C ATOM 12 C LIG 1 -4.305 -2.216 1.907 0.00 0.00 +0.023 C ATOM 13 C LIG 1 -5.361 -3.285 2.176 0.00 0.00 +0.081 C ATOM 14 N LIG 1 -5.910 -3.824 0.931 0.00 0.00 -0.316 NA ATOM 15 H LIG 1 -6.605 -4.538 1.150 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -4.865 -4.405 0.089 0.00 0.00 +0.081 C ATOM 17 C LIG 1 -3.791 -3.379 -0.261 0.00 0.00 +0.023 C ENDBRANCH 8 11 BRANCH 1 20 ATOM 18 N LIG 1 3.606 1.033 -0.941 0.00 0.00 -0.307 N ATOM 19 H LIG 1 3.156 0.470 -1.654 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 2.890 1.423 0.162 0.00 0.00 +0.245 C ATOM 21 O LIG 1 3.349 2.012 1.131 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 5.042 1.169 -1.020 0.00 0.00 +0.145 C BRANCH 22 29 ATOM 23 C LIG 1 7.455 -4.031 -0.032 0.00 0.00 +0.063 C ATOM 24 C LIG 1 6.859 -2.667 -0.190 0.00 0.00 +0.016 A ATOM 25 N LIG 1 6.224 -2.393 -1.375 0.00 0.00 -0.326 N ATOM 26 H LIG 1 6.166 -3.101 -2.096 0.00 0.00 +0.169 HD ATOM 27 C LIG 1 5.616 -1.201 -1.672 0.00 0.00 +0.254 A ATOM 28 O LIG 1 5.038 -1.028 -2.742 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 5.681 -0.129 -0.623 0.00 0.00 +0.037 A ATOM 30 C LIG 1 6.314 -0.405 0.540 0.00 0.00 -0.039 A ATOM 31 C LIG 1 6.465 0.543 1.699 0.00 0.00 +0.044 C ATOM 32 C LIG 1 6.911 -1.716 0.755 0.00 0.00 +0.024 A ENDBRANCH 22 29 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 4 33 ATOM 33 C LIG 1 -1.979 2.216 -1.332 0.00 0.00 +0.101 C ATOM 34 C LIG 1 -2.350 1.483 -2.640 0.00 0.00 +0.031 C BRANCH 33 35 ATOM 35 N LIG 1 -3.135 2.500 -0.449 0.00 0.00 -0.290 NA ATOM 36 C LIG 1 -4.236 3.256 -1.084 0.00 0.00 +0.113 C ATOM 37 C LIG 1 -4.238 4.753 -0.733 0.00 0.00 +0.175 C ATOM 38 O LIG 1 -4.369 5.004 0.672 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -3.871 3.928 1.480 0.00 0.00 +0.175 C ATOM 40 C LIG 1 -2.714 3.176 0.806 0.00 0.00 +0.113 C ENDBRANCH 33 35 ENDBRANCH 4 33 TORSDOF 6