REMARK Name = BDB041012 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.496 -0.671 -1.344 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.052 -0.238 -0.131 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.340 0.402 0.864 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.314 0.931 1.736 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -4.549 0.618 1.330 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.114 1.786 2.932 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.856 0.500 0.855 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.286 -0.558 -0.115 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -4.369 -0.280 0.320 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -1.090 -0.641 -1.439 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -0.494 -0.752 -2.518 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.492 1.948 0.539 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.974 2.643 -0.585 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.579 3.960 -0.834 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.307 4.588 0.031 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.686 5.849 -0.213 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.807 3.925 1.142 0.00 0.00 +0.038 A ATOM 18 C LIG 1 0.411 2.611 1.394 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -5.420 -1.187 0.009 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -5.148 -2.456 -0.521 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -6.195 -3.342 -0.786 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -7.511 -2.976 -0.508 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -7.785 -1.728 0.049 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -6.743 -0.838 0.318 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.132 -0.379 -0.431 0.00 0.00 -0.299 N ATOM 26 H LIG 1 1.372 -0.393 -1.418 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.110 -0.516 0.524 0.00 0.00 +0.245 C ATOM 28 O LIG 1 1.859 -0.762 1.698 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.517 -0.370 0.061 0.00 0.00 +0.037 A ATOM 30 C LIG 1 4.527 -1.021 0.783 0.00 0.00 +0.017 A ATOM 31 C LIG 1 5.872 -0.915 0.396 0.00 0.00 -0.044 A ATOM 32 C LIG 1 6.186 -0.134 -0.727 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.185 0.530 -1.439 0.00 0.00 +0.001 A ATOM 34 C LIG 1 3.852 0.417 -1.046 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 C LIG 1 6.945 -1.636 1.193 0.00 0.00 +0.013 C ATOM 36 C LIG 1 7.931 -0.651 1.827 0.00 0.00 +0.012 C ATOM 37 C LIG 1 7.681 -2.671 0.339 0.00 0.00 +0.012 C ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 39 ATOM 38 C LIG 1 -3.330 0.632 -3.288 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.243 -0.728 -2.607 0.00 0.00 +0.112 C ENDBRANCH 1 39 TORSDOF 6