REMARK Name = BDB005129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.228 1.729 -0.045 0.00 0.00 +0.103 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.071 1.290 -0.713 0.00 0.00 -0.025 A ATOM 3 C LIG 1 0.949 0.375 -0.104 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.143 -0.015 -0.726 0.00 0.00 +0.034 A ATOM 5 C LIG 1 2.469 0.535 -1.966 0.00 0.00 +0.023 A ATOM 6 C LIG 1 1.611 1.448 -2.582 0.00 0.00 +0.002 A ATOM 7 C LIG 1 0.420 1.821 -1.962 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 2.945 -0.957 -0.047 0.00 0.00 -0.281 N ATOM 9 H LIG 1 2.556 -1.315 0.817 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.148 -1.493 -0.469 0.00 0.00 +0.251 C ATOM 11 O LIG 1 4.760 -1.240 -1.497 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 4.737 -2.469 0.474 0.00 0.00 +0.072 A ATOM 13 C LIG 1 5.172 -3.704 -0.001 0.00 0.00 +0.136 A ATOM 14 F LIG 1 5.019 -4.048 -1.288 0.00 0.00 -0.205 F ATOM 15 C LIG 1 5.758 -4.628 0.862 0.00 0.00 +0.051 A ATOM 16 C LIG 1 5.921 -4.325 2.224 0.00 0.00 +0.058 A ATOM 17 C LIG 1 5.490 -3.072 2.696 0.00 0.00 +0.013 A ATOM 18 C LIG 1 4.900 -2.148 1.828 0.00 0.00 +0.016 A BRANCH 16 19 ATOM 19 C LIG 1 6.596 -5.311 3.150 0.00 0.00 +0.418 C ATOM 20 F LIG 1 6.359 -6.607 2.808 0.00 0.00 -0.166 F ATOM 21 F LIG 1 7.949 -5.163 3.160 0.00 0.00 -0.166 F ATOM 22 F LIG 1 6.190 -5.187 4.444 0.00 0.00 -0.166 F ENDBRANCH 16 19 ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 23 ATOM 23 N LIG 1 -1.904 0.583 0.606 0.00 0.00 -0.322 N ATOM 24 H LIG 1 -2.639 0.914 1.226 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -4.260 -3.600 -0.028 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -3.673 -2.441 -0.576 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -3.079 -1.530 0.317 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -2.508 -0.371 -0.249 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -2.527 -0.139 -1.568 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -3.097 -1.066 -2.333 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.065 -1.802 1.710 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -3.655 -2.948 2.228 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -3.675 -2.195 -1.905 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -4.258 -3.842 1.359 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -4.694 -4.647 -2.207 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -5.259 -5.260 -2.778 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -4.278 -3.826 -2.642 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -4.928 -4.644 -0.862 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -5.667 -5.487 -0.364 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 1 23 BRANCH 1 40 ATOM 40 C LIG 1 -0.950 2.784 1.052 0.00 0.00 +0.042 C BRANCH 40 41 ATOM 41 C LIG 1 -0.371 4.111 0.540 0.00 0.00 +0.086 C BRANCH 41 42 ATOM 42 N LIG 1 -1.213 4.775 -0.458 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 -2.485 5.269 0.071 0.00 0.00 +0.084 C ATOM 44 C LIG 1 -2.963 6.201 -1.030 0.00 0.00 +0.017 C ATOM 45 C LIG 1 -1.692 6.725 -1.683 0.00 0.00 +0.017 C ATOM 46 C LIG 1 -0.556 5.961 -1.018 0.00 0.00 +0.084 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 10