REMARK Name = BDB024908 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.357 0.629 -0.112 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.315 -0.299 0.076 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.658 -1.677 0.484 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.770 -1.787 2.010 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.703 -2.704 -0.116 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.281 -2.418 0.306 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.922 -0.978 0.077 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.555 -0.618 -0.008 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.548 -1.429 0.073 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.604 -0.649 -0.075 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -1.206 0.672 -0.223 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.176 0.701 -0.201 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.119 1.719 -0.317 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.472 1.361 -0.224 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.908 0.040 -0.030 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.253 1.778 -0.523 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.090 1.825 -0.397 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.968 2.857 0.743 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.336 4.284 0.302 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.442 4.274 -0.752 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.023 3.533 -2.023 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.958 2.459 -1.788 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.764 5.126 1.483 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -3.265 4.736 2.522 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.552 6.440 1.275 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.875 6.870 2.095 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.679 1.002 0.038 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.581 0.106 0.212 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -3.042 -1.102 -0.074 0.00 0.00 +0.211 C BRANCH 29 30 ATOM 30 C LIG 1 -3.276 -2.584 0.205 0.00 0.00 -0.001 A ATOM 31 C LIG 1 -2.749 -3.652 -0.570 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -3.038 -4.984 -0.196 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -3.843 -5.269 0.904 0.00 0.00 +0.039 A ATOM 34 C LIG 1 -4.365 -4.225 1.648 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -5.142 -4.490 2.706 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -4.093 -2.904 1.312 0.00 0.00 +0.045 A BRANCH 31 37 ATOM 37 C LIG 1 -1.841 -3.450 -1.768 0.00 0.00 +0.372 C ATOM 38 F LIG 1 -2.194 -2.376 -2.532 0.00 0.00 -0.204 F ATOM 39 F LIG 1 -1.873 -4.510 -2.632 0.00 0.00 -0.204 F ENDBRANCH 31 37 ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 O LIG 1 -3.636 -0.732 -1.317 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 -3.179 -1.246 -2.011 0.00 0.00 +0.211 HD ENDBRANCH 29 40 ENDBRANCH 10 29 TORSDOF 8