REMARK Name = BDB027355 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.532 -0.912 -0.696 0.00 0.00 +0.075 A ATOM 2 N LIG 1 -1.860 -2.085 -0.609 0.00 0.00 -0.253 NA ATOM 3 C LIG 1 -0.522 -2.060 -0.820 0.00 0.00 +0.134 A ATOM 4 C LIG 1 0.231 -0.919 -1.118 0.00 0.00 +0.053 A ATOM 5 C LIG 1 -0.479 0.283 -1.225 0.00 0.00 -0.003 A ATOM 6 C LIG 1 -1.873 0.270 -1.027 0.00 0.00 +0.035 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -4.707 0.013 0.261 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -3.984 -0.987 -0.427 0.00 0.00 +0.042 A ATOM 9 C LIG 1 -4.712 -2.118 -0.857 0.00 0.00 +0.016 A ATOM 10 C LIG 1 -6.089 -2.230 -0.643 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.764 -1.207 0.006 0.00 0.00 +0.127 A ATOM 12 F LIG 1 -8.085 -1.309 0.203 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -6.089 -0.083 0.456 0.00 0.00 +0.084 A BRANCH 7 15 ATOM 14 C LIG 1 -3.658 0.972 2.072 0.00 0.00 +0.277 C ATOM 15 O LIG 1 -4.097 1.154 0.723 0.00 0.00 -0.494 OA ENDBRANCH 7 15 ENDBRANCH 1 8 BRANCH 4 16 ATOM 16 N LIG 1 1.623 -0.950 -1.342 0.00 0.00 -0.327 N ATOM 17 C LIG 1 2.386 -1.516 -0.196 0.00 0.00 +0.129 C ATOM 18 C LIG 1 3.913 -1.437 -0.510 0.00 0.00 +0.064 C ATOM 19 C LIG 1 4.225 -2.256 -1.793 0.00 0.00 +0.028 C ATOM 20 C LIG 1 2.976 -2.635 -2.593 0.00 0.00 +0.021 C ATOM 21 C LIG 1 1.960 -1.500 -2.675 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 N LIG 1 4.253 0.006 -0.772 0.00 0.00 -0.321 NA ATOM 23 H LIG 1 5.132 0.072 -1.287 0.00 0.00 +0.119 HD ATOM 24 H LIG 1 3.528 0.369 -1.399 0.00 0.00 +0.119 HD ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 C LIG 1 4.786 -1.890 0.698 0.00 0.00 +0.202 C BRANCH 25 26 ATOM 26 C LIG 1 4.358 -3.216 1.338 0.00 0.00 +0.371 C ATOM 27 F LIG 1 3.973 -4.111 0.394 0.00 0.00 -0.206 F ATOM 28 F LIG 1 5.418 -3.776 1.978 0.00 0.00 -0.206 F ENDBRANCH 25 26 BRANCH 25 29 ATOM 29 O LIG 1 4.734 -0.845 1.696 0.00 0.00 -0.384 OA ATOM 30 H LIG 1 4.719 -0.011 1.175 0.00 0.00 +0.210 HD ENDBRANCH 25 29 ENDBRANCH 18 25 ENDBRANCH 4 16 BRANCH 5 31 ATOM 31 C LIG 1 0.203 1.602 -1.491 0.00 0.00 +0.161 C BRANCH 31 32 ATOM 32 N LIG 1 0.332 2.375 -0.269 0.00 0.00 -0.310 N ATOM 33 C LIG 1 -0.541 3.328 0.178 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -0.015 3.749 1.389 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -0.749 4.720 2.090 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -1.892 5.189 1.540 0.00 0.00 -0.219 NA ATOM 37 C LIG 1 -2.284 4.684 0.349 0.00 0.00 +0.225 A ATOM 38 N LIG 1 1.177 3.105 1.658 0.00 0.00 -0.231 NA ATOM 39 N LIG 1 -1.669 3.756 -0.411 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 1.351 2.285 0.641 0.00 0.00 +0.202 A BRANCH 35 41 ATOM 41 N LIG 1 -0.351 5.235 3.318 0.00 0.00 -0.341 N ATOM 42 H LIG 1 0.638 5.109 3.502 0.00 0.00 +0.144 HD ATOM 43 H LIG 1 -0.752 6.145 3.496 0.00 0.00 +0.144 HD ENDBRANCH 35 41 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 10