REMARK Name = BDB054642 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.847 -1.617 -0.136 0.00 0.00 +0.243 A ATOM 2 C LIG 1 2.864 -2.283 -1.341 0.00 0.00 +0.121 A ATOM 3 CL LIG 1 4.202 -3.166 -1.944 0.00 0.00 -0.076 Cl ATOM 4 C LIG 1 1.692 -2.199 -2.046 0.00 0.00 +0.139 A ATOM 5 N LIG 1 0.598 -1.538 -1.607 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 0.667 -0.939 -0.407 0.00 0.00 +0.223 A ATOM 7 N LIG 1 1.770 -0.965 0.357 0.00 0.00 -0.178 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.406 -0.244 0.128 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -0.182 0.124 1.045 0.00 0.00 +0.155 HD BRANCH 8 10 ATOM 10 C LIG 1 -1.713 0.041 -0.293 0.00 0.00 +0.076 A ATOM 11 C LIG 1 -2.546 0.793 0.562 0.00 0.00 +0.143 A ATOM 12 C LIG 1 -3.866 1.102 0.188 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -4.412 0.670 -1.030 0.00 0.00 +0.033 A ATOM 14 C LIG 1 -3.555 -0.050 -1.875 0.00 0.00 +0.025 A ATOM 15 C LIG 1 -2.237 -0.366 -1.517 0.00 0.00 +0.029 A BRANCH 13 16 ATOM 16 N LIG 1 -5.714 0.961 -1.441 0.00 0.00 -0.327 N ATOM 17 C LIG 1 -6.549 1.941 -0.715 0.00 0.00 +0.120 C ATOM 18 C LIG 1 -7.369 1.269 0.415 0.00 0.00 +0.103 C ATOM 19 N LIG 1 -8.190 0.137 -0.070 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 -8.882 -0.514 1.040 0.00 0.00 +0.105 C ATOM 21 C LIG 1 -7.324 -0.830 -0.785 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -6.530 -0.173 -1.941 0.00 0.00 +0.120 C ENDBRANCH 13 16 BRANCH 11 23 ATOM 23 O LIG 1 -1.958 1.172 1.751 0.00 0.00 -0.493 OA ATOM 24 C LIG 1 -2.722 1.990 2.626 0.00 0.00 +0.277 C ENDBRANCH 11 23 ENDBRANCH 8 10 ENDBRANCH 6 8 BRANCH 1 25 ATOM 25 O LIG 1 3.949 -1.653 0.697 0.00 0.00 -0.436 OA BRANCH 25 28 ATOM 26 C LIG 1 7.301 -0.213 0.476 0.00 0.00 +0.037 A ATOM 27 C LIG 1 6.238 -1.105 0.670 0.00 0.00 +0.069 A ATOM 28 C LIG 1 4.915 -0.698 0.466 0.00 0.00 +0.132 A ATOM 29 C LIG 1 4.641 0.619 0.097 0.00 0.00 +0.046 A ATOM 30 C LIG 1 5.693 1.512 -0.097 0.00 0.00 +0.005 A ATOM 31 C LIG 1 7.016 1.097 0.087 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 32 C LIG 1 9.794 -0.020 0.558 0.00 0.00 +0.241 C ATOM 33 N LIG 1 8.606 -0.709 0.691 0.00 0.00 -0.282 N ATOM 34 H LIG 1 8.660 -1.678 0.972 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 9.943 1.149 0.228 0.00 0.00 -0.271 OA BRANCH 32 37 ATOM 36 C LIG 1 12.216 -0.396 0.798 0.00 0.00 +0.013 C ATOM 37 C LIG 1 10.971 -0.884 0.872 0.00 0.00 +0.060 C ENDBRANCH 32 37 ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 8