REMARK Name = BDB019704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.502 -2.748 0.026 0.00 0.00 +0.047 A ATOM 2 C LIG 1 -1.910 -2.592 0.095 0.00 0.00 +0.004 A ATOM 3 C LIG 1 -2.455 -1.289 0.068 0.00 0.00 +0.015 A ATOM 4 C LIG 1 -1.649 -0.143 0.003 0.00 0.00 -0.029 A ATOM 5 C LIG 1 -0.263 -0.302 -0.035 0.00 0.00 +0.020 A ATOM 6 C LIG 1 0.303 -1.586 0.011 0.00 0.00 +0.059 A ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -2.839 -3.744 0.126 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -3.636 -4.050 1.257 0.00 0.00 -0.040 A ATOM 9 C LIG 1 -3.577 -3.234 2.521 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -4.529 -5.134 1.199 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.616 -5.914 0.052 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -5.471 -6.945 0.021 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.833 -5.640 -1.057 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -2.951 -4.559 -1.019 0.00 0.00 +0.011 A ENDBRANCH 2 7 BRANCH 6 15 ATOM 15 C LIG 1 1.781 -1.694 -0.023 0.00 0.00 +0.248 C ATOM 16 N LIG 1 2.526 -1.083 0.984 0.00 0.00 -0.296 N ATOM 17 C LIG 1 1.961 -0.505 2.197 0.00 0.00 +0.132 C ATOM 18 O LIG 1 2.284 -2.325 -0.951 0.00 0.00 -0.270 OA BRANCH 16 19 ATOM 19 C LIG 1 3.961 -0.909 0.771 0.00 0.00 +0.143 C BRANCH 19 20 ATOM 20 C LIG 1 4.301 0.517 0.409 0.00 0.00 -0.023 A ATOM 21 C LIG 1 4.930 1.363 1.329 0.00 0.00 +0.051 A ATOM 22 C LIG 1 5.224 2.690 1.001 0.00 0.00 +0.124 A ATOM 23 C LIG 1 4.880 3.183 -0.261 0.00 0.00 +0.091 A ATOM 24 C LIG 1 4.249 2.353 -1.191 0.00 0.00 +0.124 A ATOM 25 C LIG 1 3.964 1.028 -0.852 0.00 0.00 +0.051 A BRANCH 22 26 ATOM 26 O LIG 1 5.838 3.394 2.002 0.00 0.00 -0.495 OA ATOM 27 C LIG 1 6.226 4.730 1.708 0.00 0.00 +0.277 C ENDBRANCH 22 26 BRANCH 24 28 ATOM 28 O LIG 1 3.853 2.711 -2.451 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 4.168 4.028 -2.882 0.00 0.00 +0.277 C ENDBRANCH 24 28 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 6 15 BRANCH 1 31 ATOM 30 C LIG 1 0.277 -4.560 1.392 0.00 0.00 +0.125 C ATOM 31 N LIG 1 0.083 -4.046 0.041 0.00 0.00 -0.346 N ATOM 32 H LIG 1 0.986 -4.000 -0.447 0.00 0.00 +0.146 HD ENDBRANCH 1 31 BRANCH 4 33 ATOM 33 C LIG 1 -2.274 1.228 -0.064 0.00 0.00 +0.138 C BRANCH 33 34 ATOM 34 N LIG 1 -2.825 1.449 -1.376 0.00 0.00 -0.329 N ATOM 35 H LIG 1 -2.329 1.010 -2.146 0.00 0.00 +0.147 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.511 2.562 -1.755 0.00 0.00 +0.090 C ATOM 37 C LIG 1 -4.164 3.492 -0.770 0.00 0.00 +0.073 C ATOM 38 C LIG 1 -4.340 4.706 -1.650 0.00 0.00 +0.031 C ATOM 39 C LIG 1 -4.482 4.093 -3.030 0.00 0.00 +0.143 C ATOM 40 N LIG 1 -3.658 2.870 -3.009 0.00 0.00 -0.273 NA ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10