REMARK Name = BDB055196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.520 -0.344 -0.974 0.00 0.00 +0.107 A ATOM 2 N LIG 1 -1.811 0.839 -0.882 0.00 0.00 -0.321 N ATOM 3 C LIG 1 -0.493 0.621 -1.205 0.00 0.00 +0.148 A ATOM 4 C LIG 1 -0.362 -0.690 -1.623 0.00 0.00 +0.060 A ATOM 5 C LIG 1 0.923 -1.114 -2.007 0.00 0.00 +0.135 A ATOM 6 N LIG 1 1.932 -0.211 -1.891 0.00 0.00 -0.199 NA ATOM 7 C LIG 1 1.683 1.049 -1.490 0.00 0.00 +0.219 A ATOM 8 N LIG 1 0.489 1.528 -1.123 0.00 0.00 -0.196 NA ATOM 9 C LIG 1 -1.649 -1.279 -1.515 0.00 0.00 +0.046 A ENDROOT BRANCH 1 11 ATOM 10 N LIG 1 -4.226 -1.528 0.292 0.00 0.00 -0.285 N ATOM 11 C LIG 1 -3.915 -0.509 -0.614 0.00 0.00 +0.264 C ATOM 12 O LIG 1 -4.769 0.243 -1.073 0.00 0.00 -0.268 OA BRANCH 10 14 ATOM 13 C LIG 1 -6.392 -2.287 -0.714 0.00 0.00 +0.028 C ATOM 14 C LIG 1 -5.633 -1.889 0.554 0.00 0.00 +0.071 C ATOM 15 C LIG 1 -6.369 -0.799 1.334 0.00 0.00 +0.028 C ENDBRANCH 10 14 BRANCH 10 16 ATOM 16 C LIG 1 -3.215 -2.211 1.110 0.00 0.00 +0.203 C BRANCH 16 17 ATOM 17 C LIG 1 -2.848 -3.597 0.568 0.00 0.00 +0.228 C ATOM 18 O LIG 1 -3.653 -4.385 0.081 0.00 0.00 -0.274 OA ATOM 19 N LIG 1 -1.533 -3.951 0.701 0.00 0.00 -0.328 N ATOM 20 H LIG 1 -0.810 -3.241 0.714 0.00 0.00 +0.145 HD ATOM 21 H LIG 1 -1.279 -4.821 0.247 0.00 0.00 +0.145 HD ENDBRANCH 16 17 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 5 22 ATOM 22 N LIG 1 1.179 -2.436 -2.439 0.00 0.00 -0.321 N ATOM 23 C LIG 1 0.608 -2.654 -3.773 0.00 0.00 +0.130 C ATOM 24 C LIG 1 2.599 -2.783 -2.358 0.00 0.00 +0.130 C ENDBRANCH 5 22 BRANCH 7 25 ATOM 25 N LIG 1 2.716 1.977 -1.435 0.00 0.00 -0.313 N ATOM 26 H LIG 1 2.359 2.740 -0.869 0.00 0.00 +0.149 HD BRANCH 25 27 ATOM 27 C LIG 1 4.015 1.468 -1.016 0.00 0.00 +0.109 C BRANCH 27 28 ATOM 28 C LIG 1 4.843 0.964 -2.204 0.00 0.00 +0.056 C BRANCH 28 29 ATOM 29 C LIG 1 6.259 0.651 -1.824 0.00 0.00 -0.021 A ATOM 30 C LIG 1 6.716 -0.462 -1.047 0.00 0.00 +0.003 A ATOM 31 C LIG 1 8.104 -0.362 -0.946 0.00 0.00 +0.047 A ATOM 32 C LIG 1 8.883 -1.292 -0.249 0.00 0.00 +0.026 A ATOM 33 C LIG 1 8.223 -2.360 0.367 0.00 0.00 +0.002 A ATOM 34 C LIG 1 6.838 -2.488 0.287 0.00 0.00 +0.001 A ATOM 35 N LIG 1 8.479 0.767 -1.636 0.00 0.00 -0.360 N ATOM 36 H LIG 1 9.432 1.087 -1.736 0.00 0.00 +0.165 HD ATOM 37 C LIG 1 6.075 -1.548 -0.415 0.00 0.00 +0.010 A ATOM 38 C LIG 1 7.379 1.385 -2.166 0.00 0.00 +0.087 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 7 25 BRANCH 2 39 ATOM 39 C LIG 1 -2.344 2.123 -0.450 0.00 0.00 +0.124 C BRANCH 39 40 ATOM 40 C LIG 1 -2.434 2.226 1.073 0.00 0.00 +0.026 C BRANCH 40 41 ATOM 41 C LIG 1 -3.013 3.581 1.495 0.00 0.00 +0.038 C BRANCH 41 42 ATOM 42 C LIG 1 -3.175 3.833 2.983 0.00 0.00 -0.029 A ATOM 43 C LIG 1 -3.723 5.051 3.439 0.00 0.00 +0.046 A ATOM 44 CL LIG 1 -4.222 6.290 2.338 0.00 0.00 -0.083 Cl ATOM 45 C LIG 1 -3.885 5.308 4.804 0.00 0.00 +0.040 A ATOM 46 C LIG 1 -3.499 4.351 5.734 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 -3.695 4.662 7.415 0.00 0.00 -0.083 Cl ATOM 48 C LIG 1 -2.954 3.143 5.314 0.00 0.00 +0.020 A ATOM 49 C LIG 1 -2.792 2.886 3.949 0.00 0.00 +0.006 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 13