REMARK Name = BDB017621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.321 1.927 0.552 0.00 0.00 -0.327 N ATOM 2 C LIG 1 -0.194 1.730 1.484 0.00 0.00 +0.120 C ATOM 3 C LIG 1 0.522 3.067 1.792 0.00 0.00 +0.103 C ATOM 4 N LIG 1 0.990 3.817 0.617 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.232 3.488 -0.600 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.243 3.110 -0.324 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.675 -0.640 0.555 0.00 0.00 +0.072 A ATOM 8 C LIG 1 -4.772 0.644 0.040 0.00 0.00 +0.137 A ATOM 9 F LIG 1 -5.929 1.098 -0.464 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -3.662 1.492 0.033 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -2.424 1.091 0.560 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -2.361 -0.209 1.097 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -3.469 -1.067 1.106 0.00 0.00 +0.018 A BRANCH 7 15 ATOM 14 N LIG 1 -6.421 -1.977 -0.589 0.00 0.00 -0.301 N ATOM 15 C LIG 1 -5.842 -1.535 0.602 0.00 0.00 +0.249 C ATOM 16 O LIG 1 -6.235 -1.876 1.716 0.00 0.00 -0.270 OA ATOM 17 C LIG 1 -5.965 -1.599 -1.921 0.00 0.00 +0.132 C BRANCH 14 19 ATOM 18 C LIG 1 -8.879 -1.710 -0.524 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -7.703 -2.674 -0.504 0.00 0.00 +0.104 C ENDBRANCH 14 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 2.442 3.869 0.436 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 C LIG 1 3.149 2.551 0.193 0.00 0.00 -0.031 A ATOM 22 C LIG 1 3.651 1.796 1.262 0.00 0.00 +0.031 A ATOM 23 C LIG 1 4.295 0.577 1.028 0.00 0.00 +0.051 A ATOM 24 C LIG 1 4.452 0.068 -0.269 0.00 0.00 +0.020 A ATOM 25 C LIG 1 5.126 -1.241 -0.444 0.00 0.00 +0.045 A ATOM 26 N LIG 1 5.204 -1.807 -1.715 0.00 0.00 -0.343 N ATOM 27 H LIG 1 4.429 -1.546 -2.318 0.00 0.00 +0.146 HD ATOM 28 C LIG 1 5.614 -3.197 -1.888 0.00 0.00 +0.102 C ATOM 29 C LIG 1 6.760 -3.509 -0.933 0.00 0.00 +0.023 C ATOM 30 C LIG 1 6.367 -3.183 0.512 0.00 0.00 +0.044 C ATOM 31 C LIG 1 5.641 -1.870 0.632 0.00 0.00 +0.038 A ATOM 32 C LIG 1 5.494 -1.308 2.001 0.00 0.00 +0.254 A ATOM 33 O LIG 1 5.947 -1.878 2.989 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 3.984 0.846 -1.336 0.00 0.00 +0.012 A ATOM 35 N LIG 1 4.810 -0.132 2.118 0.00 0.00 -0.322 N ATOM 36 H LIG 1 4.725 0.231 3.057 0.00 0.00 +0.169 HD ATOM 37 C LIG 1 3.341 2.069 -1.108 0.00 0.00 +0.005 A ENDBRANCH 20 21 ENDBRANCH 4 20 TORSDOF 5