REMARK Name = BDB025144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.857 2.015 -0.759 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.319 0.811 -0.269 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.245 -0.234 0.216 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.612 -0.003 1.687 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.714 -1.639 -0.048 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.374 -1.834 0.623 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.433 -0.709 0.300 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.040 -0.917 0.453 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.390 -2.056 0.855 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.896 -1.772 0.837 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -1.108 -0.459 0.446 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.130 0.095 0.179 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.555 1.342 -0.268 0.00 0.00 +0.030 A ATOM 14 C LIG 1 1.936 1.550 -0.407 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.896 0.563 -0.131 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.242 2.951 -1.256 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.407 0.209 0.362 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.626 1.256 1.472 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.546 2.724 1.040 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.190 3.034 -0.324 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.781 1.812 -1.017 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.763 0.681 -1.055 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.176 3.572 2.127 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.356 3.858 2.241 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.279 3.981 3.044 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.807 4.503 3.684 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.827 3.260 -1.121 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.222 2.060 -0.637 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -1.967 -2.761 1.175 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 -2.625 -3.335 -0.053 0.00 0.00 +0.067 A ATOM 31 N LIG 1 -3.913 -2.982 -0.312 0.00 0.00 -0.252 NA ATOM 32 C LIG 1 -4.476 -3.515 -1.434 0.00 0.00 +0.075 A ATOM 33 C LIG 1 -5.892 -3.127 -1.726 0.00 0.00 +0.069 C ATOM 34 C LIG 1 -3.751 -4.369 -2.266 0.00 0.00 +0.150 A ATOM 35 CL LIG 1 -4.398 -5.064 -3.697 0.00 0.00 -0.060 Cl ATOM 36 N LIG 1 -2.469 -4.721 -2.021 0.00 0.00 -0.240 NA ATOM 37 C LIG 1 -1.925 -4.185 -0.904 0.00 0.00 +0.136 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6