REMARK Name = BDB054187 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.929 -0.240 0.143 0.00 0.00 +0.162 C ATOM 2 C LIG 1 2.075 0.162 -0.820 0.00 0.00 +0.020 C ATOM 3 C LIG 1 2.353 -0.886 -1.915 0.00 0.00 +0.007 C ATOM 4 C LIG 1 1.119 -1.494 -2.585 0.00 0.00 +0.023 C ATOM 5 C LIG 1 0.009 -0.483 -2.907 0.00 0.00 +0.077 C ATOM 6 C LIG 1 -1.169 -1.164 -3.642 0.00 0.00 +0.025 C ATOM 7 C LIG 1 -2.437 -0.722 -2.906 0.00 0.00 +0.034 C ATOM 8 C LIG 1 -1.980 0.521 -2.162 0.00 0.00 +0.162 C ATOM 9 N LIG 1 -0.602 0.209 -1.767 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.442 -0.463 -0.547 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -1.316 -1.175 -0.049 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 1.708 -1.395 2.193 0.00 0.00 +0.231 C ATOM 13 N LIG 1 1.210 -1.458 0.908 0.00 0.00 -0.302 N ATOM 14 H LIG 1 0.554 -2.214 0.744 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.081 -0.345 2.715 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 1.688 -2.724 2.991 0.00 0.00 +0.140 C BRANCH 16 17 ATOM 17 N LIG 1 0.516 -2.772 3.897 0.00 0.00 -0.309 NA ATOM 18 H LIG 1 0.564 -1.943 4.496 0.00 0.00 +0.122 HD ATOM 19 C LIG 1 -0.778 -2.781 3.228 0.00 0.00 +0.101 C ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 2.115 -5.239 2.978 0.00 0.00 +0.006 C ATOM 21 C LIG 1 1.893 -3.987 2.137 0.00 0.00 +0.025 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 -2.886 1.089 -1.046 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -4.240 0.952 -1.266 0.00 0.00 -0.303 N ATOM 24 H LIG 1 -4.557 0.266 -1.933 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -2.428 1.716 -0.091 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.207 1.290 -0.232 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 -6.288 2.251 -0.727 0.00 0.00 -0.023 A ATOM 28 C LIG 1 -6.390 2.667 -2.066 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -7.393 3.556 -2.463 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -8.309 4.043 -1.532 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.221 3.648 -0.202 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.218 2.763 0.198 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 -5.743 -0.022 0.344 0.00 0.00 -0.023 A ATOM 34 C LIG 1 -6.865 -0.676 -0.193 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -7.300 -1.894 0.334 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.612 -2.485 1.392 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.482 -1.863 1.921 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.047 -0.643 1.398 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 3.368 0.513 -0.046 0.00 0.00 +0.021 C BRANCH 39 40 ATOM 40 C LIG 1 4.417 1.231 -0.904 0.00 0.00 +0.081 C BRANCH 40 41 ATOM 41 N LIG 1 5.601 1.512 -0.095 0.00 0.00 -0.312 NA ATOM 42 H LIG 1 5.335 2.012 0.753 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 6.583 2.301 -0.832 0.00 0.00 +0.116 C BRANCH 43 44 ATOM 44 C LIG 1 7.796 2.578 0.026 0.00 0.00 -0.032 A ATOM 45 C LIG 1 8.672 1.534 0.365 0.00 0.00 +0.025 A ATOM 46 C LIG 1 9.784 1.784 1.168 0.00 0.00 +0.041 A ATOM 47 CL LIG 1 10.847 0.493 1.585 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 10.039 3.070 1.641 0.00 0.00 +0.020 A ATOM 49 C LIG 1 9.172 4.113 1.316 0.00 0.00 +0.002 A ATOM 50 C LIG 1 8.054 3.869 0.515 0.00 0.00 +0.005 A ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13