REMARK Name = BDB042129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.719 -2.152 1.372 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.639 -1.258 1.407 0.00 0.00 -0.297 N ATOM 3 C LIG 1 0.740 0.082 0.826 0.00 0.00 +0.108 C ATOM 4 C LIG 1 -0.354 1.025 1.322 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.778 0.440 1.175 0.00 0.00 -0.024 C ATOM 6 C LIG 1 -2.168 0.319 -0.320 0.00 0.00 +0.022 C ATOM 7 C LIG 1 -3.650 -0.019 -0.526 0.00 0.00 +0.086 C ATOM 8 N LIG 1 -4.498 0.987 0.120 0.00 0.00 -0.292 NA ATOM 9 C LIG 1 -4.248 1.044 1.565 0.00 0.00 +0.086 C ATOM 10 C LIG 1 -2.785 1.404 1.847 0.00 0.00 +0.022 C ATOM 11 C LIG 1 -1.782 -0.930 1.896 0.00 0.00 +0.026 C ATOM 12 C LIG 1 -0.686 -1.871 1.401 0.00 0.00 +0.108 C ATOM 13 O LIG 1 1.609 -3.376 1.424 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 20 ATOM 14 N LIG 1 7.241 -0.671 -0.511 0.00 0.00 -0.282 N ATOM 15 C LIG 1 7.011 -0.236 0.783 0.00 0.00 +0.248 C ATOM 16 O LIG 1 7.752 0.395 1.508 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 5.645 -0.646 1.133 0.00 0.00 +0.042 A ATOM 18 C LIG 1 5.079 -1.262 0.016 0.00 0.00 -0.017 A ATOM 19 C LIG 1 3.790 -1.760 0.071 0.00 0.00 +0.019 A ATOM 20 C LIG 1 3.084 -1.602 1.272 0.00 0.00 +0.037 A ATOM 21 C LIG 1 3.664 -0.985 2.400 0.00 0.00 +0.014 A ATOM 22 C LIG 1 4.970 -0.495 2.333 0.00 0.00 +0.014 A ATOM 23 C LIG 1 6.054 -1.260 -1.115 0.00 0.00 +0.144 C BRANCH 14 30 ATOM 24 O LIG 1 11.254 2.263 0.259 0.00 0.00 -0.275 OA ATOM 25 C LIG 1 10.467 1.450 -0.229 0.00 0.00 +0.219 C ATOM 26 N LIG 1 9.529 1.858 -1.147 0.00 0.00 -0.255 N ATOM 27 H LIG 1 9.501 2.857 -1.304 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 8.443 1.159 -1.604 0.00 0.00 +0.240 C ATOM 29 O LIG 1 7.518 1.739 -2.174 0.00 0.00 -0.273 OA ATOM 30 C LIG 1 8.412 -0.344 -1.317 0.00 0.00 +0.163 C ATOM 31 C LIG 1 9.740 -0.903 -0.807 0.00 0.00 +0.041 C ATOM 32 C LIG 1 10.467 -0.002 0.177 0.00 0.00 +0.098 C ENDBRANCH 14 30 ENDBRANCH 1 20 BRANCH 8 33 ATOM 33 C LIG 1 -5.949 0.884 -0.205 0.00 0.00 +0.117 C BRANCH 33 34 ATOM 34 C LIG 1 -6.333 1.512 -1.563 0.00 0.00 -0.026 A ATOM 35 C LIG 1 -7.673 1.461 -2.003 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.061 2.036 -3.217 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.125 2.700 -4.003 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.806 2.796 -3.573 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.417 2.217 -2.360 0.00 0.00 +0.005 A ENDBRANCH 33 34 BRANCH 33 40 ATOM 40 C LIG 1 -6.547 -0.512 0.036 0.00 0.00 -0.026 A ATOM 41 C LIG 1 -7.154 -0.808 1.271 0.00 0.00 +0.005 A ATOM 42 C LIG 1 -7.688 -2.073 1.519 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.629 -3.062 0.537 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -7.048 -2.783 -0.699 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.510 -1.516 -0.947 0.00 0.00 +0.005 A ENDBRANCH 33 40 ENDBRANCH 8 33 TORSDOF 5