REMARK Name = BDB058723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.650 -1.103 0.795 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.873 -1.996 0.920 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -4.265 -1.658 0.761 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.002 -2.827 0.958 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.399 -2.879 0.864 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -7.071 -1.694 0.564 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -6.379 -0.506 0.368 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -8.788 -1.708 0.438 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -4.110 -3.831 1.235 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -4.369 -4.801 1.366 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -4.981 -0.476 0.466 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.822 -3.352 1.253 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -1.661 -4.171 1.503 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.609 -4.119 0.887 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.868 -5.022 2.534 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.618 -4.762 3.101 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 19 ATOM 17 N LIG 1 -1.743 -0.139 -1.472 0.00 0.00 -0.309 N ATOM 18 H LIG 1 -1.341 -1.034 -1.724 0.00 0.00 +0.149 HD ATOM 19 C LIG 1 -1.843 0.137 -0.116 0.00 0.00 +0.239 C ATOM 20 O LIG 1 -2.103 1.254 0.329 0.00 0.00 -0.273 OA BRANCH 17 22 ATOM 21 C LIG 1 -3.135 1.636 -2.514 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -1.799 0.875 -2.536 0.00 0.00 +0.026 C ATOM 23 C LIG 1 -0.625 1.858 -2.412 0.00 0.00 +0.031 C ATOM 24 C LIG 1 -1.688 0.147 -3.888 0.00 0.00 +0.031 C ENDBRANCH 17 22 ENDBRANCH 1 19 BRANCH 1 25 ATOM 25 N LIG 1 -1.146 -0.754 2.130 0.00 0.00 -0.284 N ATOM 26 C LIG 1 -1.923 -0.069 3.041 0.00 0.00 +0.329 C ATOM 27 O LIG 1 -1.575 0.257 4.169 0.00 0.00 -0.279 OA BRANCH 25 28 ATOM 28 C LIG 1 0.256 -1.016 2.437 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 C LIG 1 1.198 -0.348 1.465 0.00 0.00 -0.030 A ATOM 30 C LIG 1 1.978 -1.106 0.587 0.00 0.00 +0.007 A ATOM 31 C LIG 1 2.818 -0.477 -0.337 0.00 0.00 +0.023 A ATOM 32 C LIG 1 2.931 0.919 -0.392 0.00 0.00 +0.027 A ATOM 33 C LIG 1 2.117 1.667 0.464 0.00 0.00 +0.023 A ATOM 34 C LIG 1 1.273 1.046 1.391 0.00 0.00 +0.007 A BRANCH 32 35 ATOM 35 N LIG 1 3.747 1.492 -1.375 0.00 0.00 -0.340 N ATOM 36 H LIG 1 4.383 0.804 -1.771 0.00 0.00 +0.146 HD BRANCH 35 37 ATOM 37 C LIG 1 4.460 2.735 -1.085 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 5.795 2.440 -0.440 0.00 0.00 -0.030 A ATOM 39 C LIG 1 6.953 2.314 -1.223 0.00 0.00 +0.006 A ATOM 40 C LIG 1 8.182 2.018 -0.629 0.00 0.00 +0.015 A ATOM 41 C LIG 1 8.258 1.839 0.751 0.00 0.00 +0.018 A ATOM 42 BR LIG 1 9.920 1.434 1.553 0.00 0.00 -0.050 Br ATOM 43 C LIG 1 7.117 1.952 1.541 0.00 0.00 +0.015 A ATOM 44 C LIG 1 5.890 2.250 0.947 0.00 0.00 +0.006 A ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11