REMARK Name = BDB062733 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.990 0.527 -0.495 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.631 0.384 -0.823 0.00 0.00 -0.026 A ATOM 3 C LIG 1 0.272 1.562 -1.089 0.00 0.00 +0.055 C ATOM 4 C LIG 1 1.710 1.217 -0.719 0.00 0.00 +0.113 C ATOM 5 N LIG 1 2.149 0.002 -1.395 0.00 0.00 -0.288 N ATOM 6 C LIG 1 1.329 -1.125 -1.343 0.00 0.00 +0.247 C ATOM 7 O LIG 1 1.716 -2.259 -1.615 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.099 -0.913 -0.955 0.00 0.00 +0.041 A ATOM 9 C LIG 1 -0.907 -2.040 -0.739 0.00 0.00 +0.018 A ATOM 10 C LIG 1 -2.257 -1.900 -0.395 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -2.788 -0.609 -0.278 0.00 0.00 +0.014 A ENDROOT BRANCH 1 15 ATOM 12 N LIG 1 -3.437 3.637 0.536 0.00 0.00 -0.271 N ATOM 13 N LIG 1 -3.681 3.800 -0.777 0.00 0.00 -0.167 NA ATOM 14 C LIG 1 -3.191 2.681 -1.353 0.00 0.00 +0.173 A ATOM 15 C LIG 1 -2.616 1.825 -0.371 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -2.802 2.468 0.832 0.00 0.00 +0.117 A BRANCH 14 17 ATOM 17 C LIG 1 -3.271 2.411 -2.831 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -2.036 2.336 -3.398 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -3.886 1.224 -3.093 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.958 3.358 -3.524 0.00 0.00 -0.164 F ENDBRANCH 14 17 BRANCH 12 22 ATOM 21 C LIG 1 -5.300 4.495 1.901 0.00 0.00 +0.029 C ATOM 22 C LIG 1 -3.850 4.659 1.480 0.00 0.00 +0.140 C ENDBRANCH 12 22 ENDBRANCH 1 15 BRANCH 5 23 ATOM 23 C LIG 1 3.591 -0.215 -1.614 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 C LIG 1 4.352 -0.483 -0.310 0.00 0.00 +0.062 A ATOM 25 N LIG 1 4.319 0.454 0.678 0.00 0.00 -0.258 NA ATOM 26 C LIG 1 4.986 0.182 1.821 0.00 0.00 +0.111 A ATOM 27 C LIG 1 5.697 -0.985 2.042 0.00 0.00 +0.023 A ATOM 28 C LIG 1 5.738 -1.941 1.030 0.00 0.00 -0.047 A ATOM 29 C LIG 1 6.456 -3.241 1.232 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.041 -1.689 -0.155 0.00 0.00 +0.028 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 C LIG 1 4.164 0.879 -2.498 0.00 0.00 +0.015 C ATOM 32 C LIG 1 4.949 2.081 -2.022 0.00 0.00 +0.006 C ATOM 33 C LIG 1 5.649 0.981 -2.772 0.00 0.00 +0.006 C ENDBRANCH 23 31 ENDBRANCH 5 23 BRANCH 10 34 ATOM 34 C LIG 1 -3.113 -3.115 -0.135 0.00 0.00 +0.158 C BRANCH 34 35 ATOM 35 N LIG 1 -3.274 -3.357 1.291 0.00 0.00 -0.330 N ATOM 36 C LIG 1 -4.411 -3.176 2.049 0.00 0.00 +0.107 A ATOM 37 C LIG 1 -5.709 -2.692 1.514 0.00 0.00 +0.086 C ATOM 38 N LIG 1 -4.184 -3.498 3.308 0.00 0.00 -0.241 NA ATOM 39 C LIG 1 -2.884 -3.928 3.360 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -2.303 -3.866 2.118 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 10 34 TORSDOF 8