REMARK Name = BDB040322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.484 0.839 0.728 0.00 0.00 -0.032 A ATOM 2 C LIG 1 -4.745 1.953 -0.108 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -3.708 2.689 -0.712 0.00 0.00 +0.061 A ATOM 4 C LIG 1 -2.403 2.283 -0.449 0.00 0.00 -0.006 A ATOM 5 C LIG 1 -1.110 2.849 -0.937 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.105 1.991 -0.322 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.700 1.004 0.472 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.214 0.117 1.149 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.152 1.196 0.379 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -3.158 0.462 0.979 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.288 2.178 -0.541 0.00 0.00 +0.037 A ATOM 12 C LIG 1 2.248 1.329 0.033 0.00 0.00 +0.028 A ATOM 13 C LIG 1 3.642 1.487 -0.159 0.00 0.00 -0.032 A ATOM 14 C LIG 1 4.042 2.551 -0.985 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.115 3.410 -1.571 0.00 0.00 +0.002 A ATOM 16 C LIG 1 1.750 3.224 -1.348 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 4.712 0.483 0.516 0.00 0.00 +0.080 C ATOM 18 C LIG 1 5.919 1.159 1.223 0.00 0.00 +0.177 C ATOM 19 O LIG 1 5.799 0.257 2.351 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.417 -0.004 1.969 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 5.109 -0.596 -0.506 0.00 0.00 +0.248 C ATOM 22 F LIG 1 5.984 -0.029 -1.394 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 5.633 -1.892 0.018 0.00 0.00 +0.169 A ATOM 24 N LIG 1 6.945 -2.262 0.199 0.00 0.00 -0.312 N ATOM 25 C LIG 1 6.904 -3.546 0.666 0.00 0.00 +0.225 A ATOM 26 N LIG 1 5.662 -3.946 0.770 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 4.864 -2.913 0.358 0.00 0.00 -0.132 NA BRANCH 24 28 ATOM 28 C LIG 1 8.163 -1.518 -0.082 0.00 0.00 +0.090 C ATOM 29 C LIG 1 8.963 -2.146 -1.231 0.00 0.00 +0.025 C ATOM 30 C LIG 1 10.146 -1.266 -1.644 0.00 0.00 +0.002 C ATOM 31 C LIG 1 10.724 -0.436 -0.496 0.00 0.00 +0.000 C ATOM 32 C LIG 1 10.522 -1.113 0.852 0.00 0.00 +0.002 C ATOM 33 C LIG 1 9.038 -1.319 1.174 0.00 0.00 +0.025 C ENDBRANCH 24 28 ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 34 ATOM 34 C LIG 1 -3.989 3.865 -1.608 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -3.493 3.683 -2.863 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -3.408 5.008 -1.147 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -5.309 4.148 -1.760 0.00 0.00 -0.166 F ENDBRANCH 3 34 BRANCH 1 38 ATOM 38 C LIG 1 -5.629 0.074 1.366 0.00 0.00 +0.120 C BRANCH 38 40 ATOM 39 C LIG 1 -7.890 -0.824 1.057 0.00 0.00 +0.074 C ATOM 40 N LIG 1 -6.633 -0.381 0.389 0.00 0.00 -0.293 NA ATOM 41 C LIG 1 -6.079 -1.437 -0.482 0.00 0.00 +0.100 C ATOM 42 C LIG 1 -7.115 -2.048 -1.453 0.00 0.00 +0.099 C ATOM 43 N LIG 1 -8.390 -2.451 -0.839 0.00 0.00 -0.303 NA ATOM 44 C LIG 1 -8.771 -3.811 -1.195 0.00 0.00 +0.105 C ATOM 45 C LIG 1 -8.385 -2.243 0.612 0.00 0.00 +0.103 C BRANCH 39 47 ATOM 46 C LIG 1 -9.379 0.605 -0.539 0.00 0.00 +0.009 C ATOM 47 C LIG 1 -9.019 0.250 0.907 0.00 0.00 +0.001 C ATOM 48 C LIG 1 -8.696 1.540 1.671 0.00 0.00 +0.009 C ENDBRANCH 39 47 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 9