REMARK Name = BDB057993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.643 -1.009 0.240 0.00 0.00 +0.097 A ATOM 2 N LIG 1 0.675 -1.479 0.320 0.00 0.00 -0.229 N ATOM 3 N LIG 1 0.717 -2.752 0.799 0.00 0.00 -0.157 NA ATOM 4 C LIG 1 -0.539 -3.066 1.130 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -1.438 -2.030 0.750 0.00 0.00 +0.094 A ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -1.767 2.872 -1.154 0.00 0.00 +0.121 A ATOM 7 C LIG 1 -1.840 2.557 0.205 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -1.483 1.286 0.662 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -1.034 0.315 -0.240 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -0.969 0.629 -1.603 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -1.331 1.903 -2.058 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 O LIG 1 -2.143 4.150 -1.464 0.00 0.00 -0.492 OA BRANCH 12 14 ATOM 13 C LIG 1 -2.670 5.928 -2.959 0.00 0.00 +0.048 C ATOM 14 C LIG 1 -2.178 4.496 -2.847 0.00 0.00 +0.225 C ENDBRANCH 12 14 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 15 ATOM 15 C LIG 1 1.933 -0.848 0.025 0.00 0.00 +0.066 A ATOM 16 C LIG 1 2.079 0.533 -0.150 0.00 0.00 +0.031 A ATOM 17 C LIG 1 3.334 1.087 -0.435 0.00 0.00 +0.048 A ATOM 18 C LIG 1 4.461 0.274 -0.523 0.00 0.00 +0.129 A ATOM 19 C LIG 1 4.336 -1.103 -0.356 0.00 0.00 +0.048 A ATOM 20 C LIG 1 3.084 -1.657 -0.071 0.00 0.00 +0.031 A BRANCH 18 21 ATOM 21 O LIG 1 5.651 0.886 -0.839 0.00 0.00 -0.456 OA BRANCH 21 22 ATOM 22 C LIG 1 6.767 0.512 -0.125 0.00 0.00 +0.128 A ATOM 23 C LIG 1 7.932 0.267 -0.852 0.00 0.00 +0.046 A ATOM 24 C LIG 1 9.106 -0.084 -0.185 0.00 0.00 +0.004 A ATOM 25 C LIG 1 9.117 -0.174 1.208 0.00 0.00 +0.000 A ATOM 26 C LIG 1 7.957 0.093 1.935 0.00 0.00 +0.004 A ATOM 27 C LIG 1 6.781 0.445 1.271 0.00 0.00 +0.046 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 2 15 BRANCH 5 28 ATOM 28 N LIG 1 -2.819 -2.090 0.931 0.00 0.00 -0.278 N ATOM 29 H LIG 1 -3.136 -2.888 1.479 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -3.781 -1.451 0.175 0.00 0.00 +0.248 C ATOM 31 O LIG 1 -3.603 -0.847 -0.874 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -5.179 -1.633 0.667 0.00 0.00 +0.037 A ATOM 33 C LIG 1 -6.227 -1.603 -0.263 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -7.546 -1.772 0.161 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.826 -1.960 1.514 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.789 -1.973 2.447 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -5.467 -1.806 2.028 0.00 0.00 +0.013 A ENDBRANCH 30 32 ENDBRANCH 5 28 BRANCH 4 38 ATOM 38 C LIG 1 -0.854 -4.351 1.759 0.00 0.00 +0.359 C ATOM 39 O LIG 1 -0.070 -5.255 2.021 0.00 0.00 -0.243 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.167 -4.518 2.082 0.00 0.00 -0.476 OA ATOM 41 H LIG 1 -2.152 -5.421 2.470 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 4 38 TORSDOF 10