REMARK Name = BDB038698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.827 1.039 -0.707 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -2.114 0.777 -2.048 0.00 0.00 +0.041 A ATOM 3 C LIG 1 -1.143 0.188 -2.852 0.00 0.00 +0.146 A ATOM 4 N LIG 1 0.088 -0.135 -2.369 0.00 0.00 -0.228 NA ATOM 5 C LIG 1 0.391 0.151 -1.081 0.00 0.00 +0.129 A ATOM 6 C LIG 1 -0.546 0.728 -0.232 0.00 0.00 +0.052 A ENDROOT BRANCH 5 7 ATOM 7 N LIG 1 1.690 -0.172 -0.655 0.00 0.00 -0.248 N ATOM 8 C LIG 1 2.283 0.129 0.564 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.867 0.751 1.523 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.637 -0.438 0.524 0.00 0.00 +0.045 A ATOM 11 C LIG 1 3.820 -1.030 -0.719 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.018 -1.634 -1.015 0.00 0.00 +0.129 A ATOM 13 C LIG 1 6.034 -1.645 -0.058 0.00 0.00 +0.044 A ATOM 14 C LIG 1 5.843 -1.044 1.209 0.00 0.00 -0.019 A ATOM 15 F LIG 1 5.214 -2.206 -2.208 0.00 0.00 -0.205 F ATOM 16 C LIG 1 4.618 -0.426 1.501 0.00 0.00 +0.019 A ATOM 17 C LIG 1 2.596 -0.879 -1.549 0.00 0.00 +0.154 C BRANCH 14 18 ATOM 18 C LIG 1 6.955 -1.067 2.223 0.00 0.00 +0.191 C BRANCH 18 19 ATOM 19 O LIG 1 8.065 -0.320 1.748 0.00 0.00 -0.390 OA ATOM 20 H LIG 1 7.715 0.454 1.274 0.00 0.00 +0.210 HD ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 5 7 BRANCH 1 22 ATOM 21 C LIG 1 -3.389 0.954 1.293 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -2.842 1.635 0.180 0.00 0.00 -0.007 A ATOM 23 C LIG 1 -3.269 2.955 -0.071 0.00 0.00 +0.010 A ATOM 24 C LIG 1 -4.197 3.589 0.760 0.00 0.00 +0.019 A ATOM 25 C LIG 1 -4.714 2.919 1.869 0.00 0.00 +0.052 A ATOM 26 C LIG 1 -4.308 1.609 2.134 0.00 0.00 +0.031 A BRANCH 21 29 ATOM 27 C LIG 1 -4.145 -1.675 -0.256 0.00 0.00 +0.152 C ATOM 28 N LIG 1 -3.351 -1.554 0.936 0.00 0.00 -0.317 N ATOM 29 C LIG 1 -3.026 -0.419 1.638 0.00 0.00 +0.164 A ATOM 30 N LIG 1 -2.368 -0.786 2.723 0.00 0.00 -0.129 NA ATOM 31 N LIG 1 -2.224 -2.153 2.706 0.00 0.00 -0.138 NA ATOM 32 C LIG 1 -2.819 -2.599 1.627 0.00 0.00 +0.225 A ENDBRANCH 21 29 BRANCH 25 33 ATOM 33 C LIG 1 -5.660 3.570 2.727 0.00 0.00 +0.099 C ATOM 34 N LIG 1 -6.438 4.099 3.408 0.00 0.00 -0.191 NA ENDBRANCH 25 33 ENDBRANCH 1 22 BRANCH 3 35 ATOM 35 C LIG 1 -1.486 -0.126 -4.301 0.00 0.00 +0.434 C ATOM 36 F LIG 1 -1.945 0.968 -4.976 0.00 0.00 -0.164 F ATOM 37 F LIG 1 -2.480 -1.058 -4.399 0.00 0.00 -0.164 F ATOM 38 F LIG 1 -0.447 -0.610 -5.036 0.00 0.00 -0.164 F ENDBRANCH 3 35 TORSDOF 7