REMARK Name = BDB058711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 -0.789 0.868 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.728 -0.821 1.587 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.824 -1.740 1.403 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.853 -1.333 2.252 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.082 -2.000 2.340 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.265 -3.121 1.529 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -5.264 -3.565 0.672 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -7.761 -3.972 1.599 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.402 -0.238 2.944 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -4.910 0.218 3.691 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.040 -2.886 0.605 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -3.143 0.123 2.527 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.420 1.252 3.061 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.253 1.263 3.412 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -3.217 2.346 3.138 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.997 2.277 2.558 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -2.180 -0.600 -1.487 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -2.559 -1.507 -1.253 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.617 0.080 -0.415 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.451 1.298 -0.416 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.211 -1.069 -3.640 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -2.729 0.044 -2.691 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.931 0.930 -2.327 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.661 0.868 -3.427 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.823 -2.148 0.652 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -0.677 -2.973 1.768 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.055 -2.756 2.910 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 0.195 -2.329 -0.389 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.422 -1.466 -0.208 0.00 0.00 -0.030 A ATOM 30 C LIG 1 2.298 -1.667 0.866 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.418 -0.848 1.030 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.691 0.179 0.126 0.00 0.00 +0.121 A ATOM 33 C LIG 1 2.829 0.382 -0.950 0.00 0.00 +0.046 A ATOM 34 C LIG 1 1.704 -0.435 -1.115 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.818 0.900 0.407 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.147 1.969 -0.487 0.00 0.00 +0.265 C BRANCH 36 37 ATOM 37 C LIG 1 6.403 2.704 -0.052 0.00 0.00 +0.003 A ATOM 38 C LIG 1 6.977 3.724 -0.836 0.00 0.00 +0.020 A ATOM 39 I LIG 1 6.176 4.329 -2.685 0.00 0.00 -0.043 I ATOM 40 C LIG 1 8.128 4.399 -0.405 0.00 0.00 +0.015 A ATOM 41 C LIG 1 8.721 4.070 0.811 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.168 3.068 1.600 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.021 2.395 1.174 0.00 0.00 +0.008 A ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11