REMARK Name = BDB042874 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.967 0.240 -3.191 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -2.345 0.507 -3.223 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -3.076 0.330 -4.353 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -2.446 -0.078 -5.473 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -1.116 -0.277 -5.418 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -0.342 -0.133 -4.330 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 3.151 -0.140 0.750 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.180 0.867 0.224 0.00 0.00 +0.094 C ATOM 9 C LIG 1 1.694 -0.237 -0.758 0.00 0.00 +0.013 C ATOM 10 C LIG 1 1.258 0.213 -2.144 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -0.200 0.356 -2.025 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -0.688 -0.360 -0.833 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.529 -1.091 -0.267 0.00 0.00 +0.030 C ATOM 14 C LIG 1 3.132 -0.784 -0.595 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 4.460 0.467 1.068 0.00 0.00 +0.060 C BRANCH 15 17 ATOM 16 C LIG 1 3.760 0.720 3.580 0.00 0.00 +0.009 C ATOM 17 C LIG 1 4.341 1.385 2.329 0.00 0.00 -0.000 C ATOM 18 C LIG 1 5.662 2.076 2.679 0.00 0.00 +0.009 C ENDBRANCH 15 17 BRANCH 15 19 ATOM 19 C LIG 1 5.566 -0.620 1.143 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 5.298 -1.814 2.061 0.00 0.00 +0.097 C BRANCH 20 21 ATOM 21 C LIG 1 6.214 -2.980 1.750 0.00 0.00 +0.211 C ATOM 22 O LIG 1 7.101 -2.971 0.905 0.00 0.00 -0.276 OA ATOM 23 N LIG 1 5.983 -4.090 2.511 0.00 0.00 -0.329 N ATOM 24 H LIG 1 6.535 -4.914 2.316 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 5.196 -4.167 3.141 0.00 0.00 +0.145 HD ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -2.957 1.007 -2.076 0.00 0.00 -0.434 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.319 1.214 -2.130 0.00 0.00 +0.138 A ATOM 28 C LIG 1 -5.157 0.414 -1.328 0.00 0.00 +0.030 A ATOM 29 C LIG 1 -6.540 0.653 -1.370 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -7.050 1.676 -2.166 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -8.371 1.897 -2.194 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -6.213 2.482 -2.929 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.839 2.259 -2.904 0.00 0.00 +0.050 A BRANCH 28 34 ATOM 34 C LIG 1 -4.612 -0.637 -0.466 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -4.048 -0.386 0.788 0.00 0.00 +0.055 A ATOM 36 N LIG 1 -3.496 -1.386 1.523 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 -3.541 -2.625 1.017 0.00 0.00 +0.221 A ATOM 38 N LIG 1 -4.063 -2.971 -0.163 0.00 0.00 -0.243 NA ATOM 39 C LIG 1 -4.588 -1.959 -0.881 0.00 0.00 +0.123 A BRANCH 35 40 ATOM 40 C LIG 1 -4.003 1.011 1.384 0.00 0.00 +0.038 C ATOM 41 C LIG 1 -4.225 1.206 2.869 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -5.269 1.658 1.898 0.00 0.00 +0.010 C ENDBRANCH 35 40 ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 10