REMARK Name = BDB042841 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.205 -2.101 -0.314 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.431 -1.469 0.674 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.668 -1.717 1.982 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -3.600 -2.647 2.244 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -4.308 -3.329 1.329 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -4.108 -3.048 0.020 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.375 -0.602 0.350 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.169 -1.335 -0.096 0.00 0.00 +0.116 C ATOM 9 C LIG 1 0.992 -0.379 0.225 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.043 -0.163 -0.902 0.00 0.00 +0.094 C ATOM 11 N LIG 1 2.810 -1.274 -0.313 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.180 -1.027 0.997 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.364 0.866 0.845 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -0.952 0.328 1.400 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.281 -1.165 -0.304 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.798 -2.170 -1.392 0.00 0.00 -0.000 C ATOM 17 C LIG 1 6.294 -2.479 -1.244 0.00 0.00 +0.009 C ATOM 18 C LIG 1 4.506 -1.738 -2.833 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.959 0.228 -0.428 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 4.765 1.157 0.778 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 5.590 2.441 0.663 0.00 0.00 +0.104 C BRANCH 21 22 ATOM 22 N LIG 1 7.017 2.202 0.741 0.00 0.00 -0.316 N ATOM 23 H LIG 1 7.541 2.121 -0.120 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 7.652 1.997 1.944 0.00 0.00 +0.210 C ATOM 25 O LIG 1 7.080 2.024 3.029 0.00 0.00 -0.276 OA ATOM 26 C LIG 1 9.132 1.748 1.829 0.00 0.00 +0.109 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 27 ATOM 27 O LIG 1 -3.076 -1.884 -1.669 0.00 0.00 -0.434 OA BRANCH 27 29 ATOM 28 C LIG 1 -4.287 0.252 -1.935 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -3.176 -0.585 -2.118 0.00 0.00 +0.143 A ATOM 30 C LIG 1 -2.098 -0.131 -2.894 0.00 0.00 +0.050 A ATOM 31 C LIG 1 -2.098 1.159 -3.423 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -3.196 1.982 -3.214 0.00 0.00 +0.124 A ATOM 33 F LIG 1 -3.207 3.213 -3.741 0.00 0.00 -0.205 F ATOM 34 C LIG 1 -4.298 1.536 -2.497 0.00 0.00 +0.055 A BRANCH 28 36 ATOM 35 N LIG 1 -6.004 0.372 -0.138 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -5.550 -0.214 -1.333 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -6.186 -1.045 -1.977 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 -7.326 -0.085 0.349 0.00 0.00 +0.070 C ATOM 39 C LIG 1 -7.212 -1.384 1.150 0.00 0.00 +0.028 C ATOM 40 C LIG 1 -8.101 0.964 1.146 0.00 0.00 +0.028 C ENDBRANCH 35 38 BRANCH 35 42 ATOM 41 C LIG 1 -5.261 2.593 0.773 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -5.102 1.080 0.784 0.00 0.00 +0.105 C ENDBRANCH 35 42 ENDBRANCH 28 36 ENDBRANCH 27 29 ENDBRANCH 1 27 TORSDOF 12