REMARK Name = BDB058712 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.177 -2.575 0.053 0.00 0.00 -0.284 N ATOM 2 C LIG 1 -2.096 -3.945 0.218 0.00 0.00 +0.329 C ATOM 3 O LIG 1 -1.665 -4.732 -0.615 0.00 0.00 -0.279 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.919 -1.766 1.046 0.00 0.00 +0.195 C BRANCH 4 5 ATOM 5 C LIG 1 -2.087 -0.587 1.510 0.00 0.00 +0.021 A ATOM 6 C LIG 1 -2.103 0.769 1.022 0.00 0.00 +0.006 A ATOM 7 C LIG 1 -1.081 1.456 1.677 0.00 0.00 +0.049 A ATOM 8 C LIG 1 -0.766 2.795 1.412 0.00 0.00 +0.046 A ATOM 9 C LIG 1 -1.530 3.459 0.451 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -2.566 2.816 -0.217 0.00 0.00 +0.021 A ATOM 11 CL LIG 1 -1.172 5.103 0.081 0.00 0.00 -0.083 Cl ATOM 12 N LIG 1 -0.484 0.573 2.540 0.00 0.00 -0.349 N ATOM 13 H LIG 1 0.346 0.783 3.078 0.00 0.00 +0.166 HD ATOM 14 C LIG 1 -2.858 1.473 0.057 0.00 0.00 +0.012 A ATOM 15 CA LIG 1 -1.113 -0.650 2.510 0.00 0.00 +0.131 A BRANCH 15 16 ATOM 16 C LIG 1 -0.725 -1.789 3.310 0.00 0.00 +0.354 C ATOM 17 O LIG 1 -0.809 -2.960 2.974 0.00 0.00 -0.243 OA BRANCH 16 18 ATOM 18 OXT LIG 1 -0.282 -1.419 4.535 0.00 0.00 -0.476 OA ATOM 19 HXT LIG 1 -0.541 -0.513 4.784 0.00 0.00 +0.295 HD ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 4 5 BRANCH 4 22 ATOM 20 N LIG 1 -4.813 -2.068 -0.525 0.00 0.00 -0.309 N ATOM 21 H LIG 1 -4.201 -2.786 -0.897 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -4.365 -1.401 0.603 0.00 0.00 +0.239 C ATOM 23 O LIG 1 -5.074 -0.628 1.244 0.00 0.00 -0.273 OA BRANCH 20 25 ATOM 24 C LIG 1 -6.465 -0.511 -1.520 0.00 0.00 +0.031 C ATOM 25 C LIG 1 -6.160 -1.959 -1.103 0.00 0.00 +0.026 C ATOM 26 C LIG 1 -6.209 -2.843 -2.363 0.00 0.00 +0.031 C ATOM 27 C LIG 1 -7.222 -2.461 -0.113 0.00 0.00 +0.031 C ENDBRANCH 20 25 ENDBRANCH 4 22 ENDBRANCH 1 4 BRANCH 1 28 ATOM 28 C LIG 1 -1.626 -1.966 -1.162 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 -0.244 -1.372 -0.993 0.00 0.00 -0.030 A ATOM 30 C LIG 1 0.056 -0.128 -1.568 0.00 0.00 +0.009 A ATOM 31 C LIG 1 1.319 0.456 -1.409 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.309 -0.206 -0.686 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.031 -1.462 -0.144 0.00 0.00 +0.046 A ATOM 34 C LIG 1 0.771 -2.046 -0.303 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.571 0.257 -0.438 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 3.916 1.528 -0.987 0.00 0.00 +0.264 C BRANCH 36 37 ATOM 37 C LIG 1 5.320 1.882 -0.548 0.00 0.00 -0.009 A ATOM 38 C LIG 1 6.279 2.295 -1.483 0.00 0.00 +0.019 A ATOM 39 C LIG 1 7.579 2.647 -1.081 0.00 0.00 +0.056 A ATOM 40 C LIG 1 7.912 2.577 0.282 0.00 0.00 +0.024 A ATOM 41 C LIG 1 6.963 2.183 1.239 0.00 0.00 +0.056 A ATOM 42 C LIG 1 5.672 1.835 0.809 0.00 0.00 +0.019 A BRANCH 39 43 ATOM 43 C LIG 1 8.603 3.062 -2.112 0.00 0.00 +0.417 C ATOM 44 F LIG 1 8.091 3.914 -3.045 0.00 0.00 -0.166 F ATOM 45 F LIG 1 9.100 2.001 -2.806 0.00 0.00 -0.166 F ATOM 46 F LIG 1 9.680 3.700 -1.576 0.00 0.00 -0.166 F ENDBRANCH 39 43 BRANCH 41 47 ATOM 47 C LIG 1 7.332 2.097 2.702 0.00 0.00 +0.417 C ATOM 48 F LIG 1 7.881 0.896 3.030 0.00 0.00 -0.166 F ATOM 49 F LIG 1 8.242 3.041 3.074 0.00 0.00 -0.166 F ATOM 50 F LIG 1 6.266 2.264 3.534 0.00 0.00 -0.166 F ENDBRANCH 41 47 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 13