REMARK Name = BDB008042 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.997 -1.504 0.434 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.327 -2.238 0.541 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.205 -2.657 -0.526 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -4.269 -3.344 0.057 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -5.313 -3.916 -0.684 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.275 -3.772 -2.071 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.236 -3.093 -2.694 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.540 -4.450 -3.023 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.057 -3.348 1.410 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -4.638 -3.850 2.068 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.198 -2.536 -1.935 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.952 -2.599 1.742 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -2.529 -2.333 3.100 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -1.382 -2.147 3.473 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -3.579 -2.249 3.952 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.440 -2.123 3.516 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.584 0.742 -0.403 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -1.761 0.918 0.579 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -0.950 -0.454 -0.709 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -0.431 -0.680 -1.801 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -2.279 1.589 -2.634 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -1.611 1.918 -1.288 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -2.449 3.009 -0.596 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -0.193 2.462 -1.516 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 0.127 -2.452 0.377 0.00 0.00 -0.284 N ATOM 26 C LIG 1 0.250 -3.389 -0.626 0.00 0.00 +0.329 C ATOM 27 O LIG 1 1.168 -4.193 -0.745 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 1.212 -2.309 1.343 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.823 -0.925 1.335 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.729 -0.099 2.465 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.263 1.190 2.443 0.00 0.00 +0.046 A ATOM 32 C LIG 1 2.910 1.658 1.300 0.00 0.00 +0.128 A ATOM 33 C LIG 1 2.998 0.851 0.165 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.466 -0.440 0.187 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 3.371 2.955 1.335 0.00 0.00 -0.456 OA BRANCH 35 36 ATOM 36 C LIG 1 4.615 3.200 0.800 0.00 0.00 +0.128 A ATOM 37 C LIG 1 4.737 4.301 -0.048 0.00 0.00 +0.046 A ATOM 38 C LIG 1 5.979 4.622 -0.595 0.00 0.00 +0.004 A ATOM 39 C LIG 1 7.100 3.852 -0.281 0.00 0.00 +0.000 A ATOM 40 C LIG 1 6.981 2.765 0.585 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.740 2.442 1.135 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10