REMARK Name = BDB062842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.477 -2.814 -0.342 0.00 0.00 +0.045 C ATOM 2 C LIG 1 1.327 -1.983 -0.848 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.196 -0.611 -0.532 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.055 0.100 -0.976 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -0.171 1.556 -0.645 0.00 0.00 +0.046 C ATOM 6 C LIG 1 -0.883 -0.569 -1.801 0.00 0.00 +0.044 A ATOM 7 C LIG 1 -0.712 -1.910 -2.187 0.00 0.00 -0.038 A ATOM 8 C LIG 1 -1.671 -2.596 -3.119 0.00 0.00 +0.044 C ATOM 9 C LIG 1 0.390 -2.606 -1.689 0.00 0.00 +0.009 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.066 0.166 -2.306 0.00 0.00 +0.247 C ATOM 11 N LIG 1 -3.231 0.127 -1.549 0.00 0.00 -0.294 N ATOM 12 C LIG 1 -3.378 -0.586 -0.267 0.00 0.00 +0.140 C ATOM 13 C LIG 1 -4.840 -0.853 0.157 0.00 0.00 +0.177 C ATOM 14 N LIG 1 -5.701 0.380 0.066 0.00 0.00 -0.316 N ATOM 15 C LIG 1 -5.218 1.442 -0.845 0.00 0.00 +0.125 C ATOM 16 C LIG 1 -4.393 0.882 -2.011 0.00 0.00 +0.127 C ATOM 17 O LIG 1 -1.953 0.788 -3.358 0.00 0.00 -0.270 OA BRANCH 14 18 ATOM 18 C LIG 1 -6.520 0.724 1.148 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -6.881 2.054 1.429 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -7.717 2.390 2.502 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -8.233 1.398 3.325 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -7.916 0.072 3.066 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -7.078 -0.255 1.991 0.00 0.00 +0.023 A ENDBRANCH 14 18 BRANCH 13 24 ATOM 24 C LIG 1 -5.423 -2.009 -0.685 0.00 0.00 +0.233 C ATOM 25 O LIG 1 -4.793 -3.010 -1.013 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 -6.749 -1.891 -1.006 0.00 0.00 -0.328 N ATOM 27 H LIG 1 -7.183 -0.980 -0.886 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 -7.157 -2.563 -1.639 0.00 0.00 +0.145 HD ENDBRANCH 13 24 ENDBRANCH 6 10 BRANCH 3 29 ATOM 29 N LIG 1 2.232 0.010 0.219 0.00 0.00 -0.340 N ATOM 30 H LIG 1 1.778 0.512 0.982 0.00 0.00 +0.146 HD BRANCH 29 31 ATOM 31 C LIG 1 3.071 0.955 -0.568 0.00 0.00 +0.073 C ATOM 32 C LIG 1 4.137 0.228 -1.396 0.00 0.00 +0.041 C ATOM 33 C LIG 1 5.249 -0.346 -0.524 0.00 0.00 +0.107 C ATOM 34 N LIG 1 5.836 0.739 0.281 0.00 0.00 -0.329 N ATOM 35 C LIG 1 4.859 1.351 1.200 0.00 0.00 +0.107 C ATOM 36 C LIG 1 3.728 1.970 0.383 0.00 0.00 +0.041 C BRANCH 34 37 ATOM 37 C LIG 1 7.063 0.458 0.915 0.00 0.00 +0.047 A ATOM 38 C LIG 1 8.066 1.454 0.995 0.00 0.00 +0.075 A ATOM 39 C LIG 1 9.287 1.190 1.632 0.00 0.00 +0.059 A ATOM 40 C LIG 1 9.513 -0.058 2.191 0.00 0.00 +0.125 A ATOM 41 F LIG 1 10.679 -0.307 2.800 0.00 0.00 -0.205 F ATOM 42 C LIG 1 8.547 -1.052 2.132 0.00 0.00 +0.040 A ATOM 43 C LIG 1 7.329 -0.795 1.499 0.00 0.00 +0.027 A BRANCH 38 44 ATOM 44 C LIG 1 7.870 2.754 0.416 0.00 0.00 +0.101 C ATOM 45 N LIG 1 7.746 3.824 -0.019 0.00 0.00 -0.191 NA ENDBRANCH 38 44 ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 3 29 TORSDOF 7