REMARK Name = BDB003460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 F LIG 1 -2.530 1.599 -0.147 0.00 0.00 -0.201 F ATOM 2 C LIG 1 -2.667 1.224 1.132 0.00 0.00 +0.175 A ATOM 3 C LIG 1 -1.970 1.855 2.156 0.00 0.00 +0.108 A ATOM 4 C LIG 1 -2.147 1.487 3.486 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.303 2.356 4.208 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.622 3.190 3.417 0.00 0.00 -0.178 NA ATOM 7 C LIG 1 -3.028 0.449 3.794 0.00 0.00 +0.123 A ATOM 8 N LIG 1 -3.686 -0.205 2.800 0.00 0.00 -0.251 NA ATOM 9 N LIG 1 -1.022 2.846 2.169 0.00 0.00 -0.256 N ATOM 10 C LIG 1 -3.508 0.177 1.504 0.00 0.00 +0.115 A ENDROOT BRANCH 10 11 ATOM 11 C LIG 1 -4.240 -0.608 0.513 0.00 0.00 +0.086 A ATOM 12 C LIG 1 -3.601 -1.422 -0.428 0.00 0.00 +0.060 A ATOM 13 N LIG 1 -4.310 -2.128 -1.347 0.00 0.00 -0.239 NA ATOM 14 C LIG 1 -5.642 -2.030 -1.315 0.00 0.00 +0.225 A ATOM 15 N LIG 1 -6.352 -1.283 -0.466 0.00 0.00 -0.201 NA ATOM 16 C LIG 1 -5.629 -0.600 0.444 0.00 0.00 +0.232 A BRANCH 12 17 ATOM 17 C LIG 1 -2.088 -1.549 -0.504 0.00 0.00 +0.039 C ATOM 18 C LIG 1 -1.307 -2.165 0.635 0.00 0.00 +0.010 C ATOM 19 C LIG 1 -1.453 -2.914 -0.654 0.00 0.00 +0.010 C ENDBRANCH 12 17 BRANCH 16 20 ATOM 20 O LIG 1 -6.308 0.255 1.286 0.00 0.00 -0.416 OA BRANCH 20 21 ATOM 21 C LIG 1 -7.635 -0.172 1.517 0.00 0.00 +0.542 C ATOM 22 F LIG 1 -7.617 -1.307 2.260 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -8.224 0.778 2.293 0.00 0.00 -0.166 F ENDBRANCH 20 21 ENDBRANCH 16 20 ENDBRANCH 10 11 BRANCH 9 24 ATOM 24 C LIG 1 -0.402 3.486 1.013 0.00 0.00 +0.179 C BRANCH 24 25 ATOM 25 C LIG 1 0.614 2.576 0.360 0.00 0.00 -0.026 A ATOM 26 C LIG 1 1.766 2.175 1.052 0.00 0.00 +0.006 A ATOM 27 C LIG 1 2.685 1.300 0.464 0.00 0.00 +0.012 A ATOM 28 C LIG 1 2.481 0.817 -0.833 0.00 0.00 +0.017 A ATOM 29 C LIG 1 1.329 1.219 -1.522 0.00 0.00 +0.012 A ATOM 30 C LIG 1 0.410 2.095 -0.939 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 3.405 -0.114 -1.481 0.00 0.00 +0.142 A ATOM 32 N LIG 1 4.759 -0.095 -1.395 0.00 0.00 -0.321 N ATOM 33 C LIG 1 5.757 0.754 -0.773 0.00 0.00 +0.199 C ATOM 34 C LIG 1 7.057 0.284 -1.438 0.00 0.00 +0.272 C ATOM 35 C LIG 1 6.764 -1.053 -2.158 0.00 0.00 +0.132 C ATOM 36 F LIG 1 7.487 1.212 -2.328 0.00 0.00 -0.203 F ATOM 37 F LIG 1 8.035 0.128 -0.516 0.00 0.00 -0.203 F ATOM 38 C LIG 1 5.289 -1.077 -2.178 0.00 0.00 +0.056 A ATOM 39 C LIG 1 4.224 -1.735 -2.743 0.00 0.00 +0.165 A ATOM 40 N LIG 1 3.055 -1.101 -2.298 0.00 0.00 -0.223 NA BRANCH 39 41 ATOM 41 C LIG 1 4.202 -2.899 -3.691 0.00 0.00 +0.436 C ATOM 42 F LIG 1 5.459 -3.354 -3.955 0.00 0.00 -0.164 F ATOM 43 F LIG 1 3.651 -2.578 -4.890 0.00 0.00 -0.164 F ATOM 44 F LIG 1 3.507 -3.957 -3.198 0.00 0.00 -0.164 F ENDBRANCH 39 41 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 9 24 TORSDOF 8