REMARK Name = BDB025634 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.617 0.966 -0.891 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.074 -0.251 -0.416 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.308 -0.395 -0.241 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.192 0.662 -0.524 0.00 0.00 +0.022 A ATOM 5 C LIG 1 0.629 1.860 -0.993 0.00 0.00 +0.133 A ATOM 6 F LIG 1 1.416 2.913 -1.267 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.745 2.018 -1.175 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.641 4.359 -0.727 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -5.326 3.008 -1.183 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -5.097 2.081 -0.053 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.617 1.711 0.194 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -3.025 1.076 -1.015 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -3.517 1.642 -2.298 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.181 3.025 -2.118 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.642 0.510 -0.335 0.00 0.00 +0.021 A ATOM 16 C LIG 1 3.589 0.996 -1.215 0.00 0.00 +0.124 A ATOM 17 N LIG 1 4.926 0.861 -1.065 0.00 0.00 -0.222 NA ATOM 18 C LIG 1 5.375 0.213 0.022 0.00 0.00 +0.218 A ATOM 19 N LIG 1 4.538 -0.298 0.939 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 3.209 -0.139 0.743 0.00 0.00 +0.124 A BRANCH 18 21 ATOM 21 N LIG 1 6.749 0.033 0.184 0.00 0.00 -0.295 N ATOM 22 C LIG 1 7.159 -0.198 1.578 0.00 0.00 +0.136 C ATOM 23 C LIG 1 8.669 -0.469 1.645 0.00 0.00 +0.179 C ATOM 24 O LIG 1 9.425 0.586 1.029 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 9.058 0.704 -0.355 0.00 0.00 +0.179 C ATOM 26 C LIG 1 7.566 1.033 -0.520 0.00 0.00 +0.136 C ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 27 ATOM 27 N LIG 1 -2.009 -1.277 -0.169 0.00 0.00 -0.280 N ATOM 28 H LIG 1 -2.959 -0.993 -0.402 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -1.794 -2.508 0.396 0.00 0.00 +0.250 C ATOM 30 O LIG 1 -0.744 -2.950 0.846 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.039 -3.326 0.497 0.00 0.00 +0.062 A ATOM 32 C LIG 1 -3.523 -3.827 1.781 0.00 0.00 +0.036 A ATOM 33 C LIG 1 -4.632 -4.591 1.818 0.00 0.00 +0.080 A ATOM 34 C LIG 1 -5.357 -4.930 0.568 0.00 0.00 +0.249 A ATOM 35 O LIG 1 -6.366 -5.622 0.584 0.00 0.00 -0.268 OA ATOM 36 N LIG 1 -4.823 -4.417 -0.589 0.00 0.00 -0.328 N ATOM 37 H LIG 1 -5.314 -4.661 -1.442 0.00 0.00 +0.168 HD ATOM 38 C LIG 1 -3.691 -3.642 -0.634 0.00 0.00 +0.099 A BRANCH 32 39 ATOM 39 C LIG 1 -2.771 -3.438 3.022 0.00 0.00 +0.372 C ATOM 40 F LIG 1 -3.381 -3.919 4.142 0.00 0.00 -0.204 F ATOM 41 F LIG 1 -2.761 -2.084 3.166 0.00 0.00 -0.204 F ENDBRANCH 32 39 ENDBRANCH 29 31 ENDBRANCH 2 27 TORSDOF 6