REMARK Name = BDB017964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.033 0.231 0.725 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -2.027 -0.761 0.736 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.705 -0.376 0.893 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.497 -1.204 0.892 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.590 -0.359 1.018 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.179 1.044 1.221 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.488 -2.414 0.771 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.318 0.943 1.052 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.287 1.921 1.080 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.960 3.206 1.263 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.634 1.574 0.923 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.781 2.045 0.230 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.647 1.846 -1.161 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.187 2.750 -2.081 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.854 3.881 -1.626 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.525 4.992 -2.753 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.974 4.121 -0.261 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.435 3.214 0.658 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 1.281 1.433 2.599 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 2.462 1.131 3.315 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.506 -0.196 0.574 0.00 0.00 +0.132 C BRANCH 21 22 ATOM 22 C LIG 1 -4.726 -1.220 -0.562 0.00 0.00 +0.077 A ATOM 23 N LIG 1 -4.072 -1.013 -1.740 0.00 0.00 -0.257 NA ATOM 24 C LIG 1 -4.278 -1.897 -2.741 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -5.117 -2.991 -2.642 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -5.788 -3.193 -1.444 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -5.597 -2.300 -0.393 0.00 0.00 +0.026 A ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -5.507 1.725 -0.896 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.544 0.949 0.417 0.00 0.00 +0.043 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.839 -0.815 1.842 0.00 0.00 -0.378 OA ATOM 31 H LIG 1 -4.284 -0.402 2.524 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 2.989 -0.793 0.833 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 3.401 -0.884 -0.637 0.00 0.00 -0.026 A ATOM 34 C LIG 1 4.502 -0.133 -1.089 0.00 0.00 +0.007 A ATOM 35 C LIG 1 4.905 -0.182 -2.426 0.00 0.00 +0.020 A ATOM 36 C LIG 1 4.218 -0.992 -3.325 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 4.706 -1.050 -4.973 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 3.139 -1.758 -2.896 0.00 0.00 +0.020 A ATOM 39 C LIG 1 2.736 -1.709 -1.558 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.299 -2.108 1.573 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 4.774 -2.235 1.847 0.00 0.00 +0.307 C ATOM 42 O LIG 1 5.522 -1.292 2.058 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 5.199 -3.517 1.909 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 4.502 -4.181 1.739 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11