REMARK Name = BDB035556 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.639 -0.203 -0.633 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -2.253 -0.053 -0.387 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.384 -1.130 -0.134 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -1.935 -2.415 -0.101 0.00 0.00 +0.069 A ATOM 5 C LIG 1 -3.289 -2.604 -0.366 0.00 0.00 +0.123 A ATOM 6 C LIG 1 -4.127 -1.522 -0.617 0.00 0.00 +0.050 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.009 -0.930 0.072 0.00 0.00 -0.263 N ATOM 8 C LIG 1 0.710 0.272 -0.068 0.00 0.00 +0.251 C ATOM 9 O LIG 1 0.334 1.387 -0.383 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.120 -0.018 0.222 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.202 0.845 0.202 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.468 0.318 0.492 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.596 -1.061 0.793 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.485 -1.926 0.809 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.243 -1.372 0.513 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.903 -2.027 0.422 0.00 0.00 +0.150 C BRANCH 14 17 ATOM 17 C LIG 1 3.630 -3.393 1.110 0.00 0.00 +0.418 C ATOM 18 F LIG 1 3.236 -4.168 0.061 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.857 -3.779 2.164 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.900 -3.776 1.408 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.697 1.204 0.458 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.361 1.216 1.763 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 5.670 1.466 2.472 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.567 2.062 1.771 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.979 2.257 3.263 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.150 3.761 2.953 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.173 3.567 1.772 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.686 1.592 0.858 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -5.296 1.979 0.879 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.339 2.422 -0.250 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -4.610 1.044 -0.948 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -5.980 1.080 -0.174 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.806 1.159 -2.510 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -4.014 1.812 -3.415 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.821 2.573 -3.168 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.581 1.595 -4.633 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.652 0.849 -4.493 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.791 0.568 -3.155 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -7.120 2.604 2.347 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -6.099 3.030 1.454 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 O LIG 1 -3.822 -3.863 -0.325 0.00 0.00 -0.489 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.658 -4.548 -1.579 0.00 0.00 +0.167 C ATOM 43 C LIG 1 -3.087 -5.927 -1.271 0.00 0.00 +0.051 C ATOM 44 C LIG 1 -5.022 -4.671 -2.249 0.00 0.00 +0.051 C ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 10