REMARK Name = BDB058708 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.286 0.110 -0.998 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.251 -0.891 -0.373 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -3.162 -1.803 -1.032 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -3.806 -2.543 -0.038 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -4.752 -3.542 -0.307 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.066 -3.792 -1.642 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.461 -3.073 -2.666 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.224 -5.007 -2.024 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -3.335 -2.100 1.168 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -3.630 -2.451 2.071 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.513 -2.082 -2.373 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.443 -1.068 1.006 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.910 -0.406 2.170 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -2.097 -0.732 3.332 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.194 0.688 1.857 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -0.897 1.044 2.721 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -3.230 1.692 -1.079 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -3.779 0.871 -0.856 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.858 1.550 -1.186 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -1.122 2.487 -1.504 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.537 4.016 -0.268 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -3.974 2.946 -1.281 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -3.798 3.466 -2.717 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -5.471 2.648 -1.058 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -0.593 -0.422 -2.188 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.013 -0.114 -3.466 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -0.633 -0.656 -4.497 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 0.373 -1.505 -2.014 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.538 -1.139 -1.126 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.856 -1.915 -0.004 0.00 0.00 +0.009 A ATOM 31 C LIG 1 2.946 -1.584 0.810 0.00 0.00 +0.046 A ATOM 32 C LIG 1 3.734 -0.473 0.510 0.00 0.00 +0.121 A ATOM 33 C LIG 1 3.421 0.303 -0.608 0.00 0.00 +0.046 A ATOM 34 C LIG 1 2.337 -0.028 -1.424 0.00 0.00 +0.009 A BRANCH 32 35 ATOM 35 O LIG 1 4.822 -0.040 1.216 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 5.243 -0.839 2.324 0.00 0.00 +0.265 C BRANCH 36 37 ATOM 37 C LIG 1 6.489 -0.274 2.981 0.00 0.00 +0.004 A ATOM 38 C LIG 1 7.083 -0.915 4.085 0.00 0.00 +0.024 A ATOM 39 BR LIG 1 6.371 -2.517 4.827 0.00 0.00 -0.050 Br ATOM 40 C LIG 1 8.233 -0.390 4.685 0.00 0.00 +0.015 A ATOM 41 C LIG 1 8.809 0.781 4.195 0.00 0.00 +0.001 A ATOM 42 C LIG 1 8.236 1.430 3.106 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.088 0.908 2.505 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