REMARK Name = BDB024955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.247 -1.237 0.891 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.421 -0.110 1.049 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.928 1.086 1.766 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.009 1.814 0.944 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.858 2.126 2.132 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.586 1.447 2.583 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.098 0.601 1.444 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.727 0.513 1.120 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.338 1.149 1.706 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.413 0.748 1.048 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -1.073 -0.159 0.059 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.300 -0.306 0.081 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.199 -1.056 -0.680 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.558 -0.968 -0.348 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.024 -0.167 0.703 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.936 -2.299 0.361 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.004 -0.861 -0.819 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.013 -2.380 -0.586 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.163 -3.055 -1.355 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.462 -2.394 -2.708 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.268 -1.615 -3.251 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.838 -0.492 -2.305 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.419 -3.054 -0.510 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.795 -2.152 0.222 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.147 -4.174 -0.660 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.921 -4.052 -0.071 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.354 -2.185 1.344 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.482 -1.058 1.451 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.814 1.206 1.375 0.00 0.00 +0.210 C BRANCH 29 30 ATOM 30 C LIG 1 -3.475 2.027 0.287 0.00 0.00 -0.012 A ATOM 31 C LIG 1 -2.835 3.148 -0.269 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -3.445 3.886 -1.286 0.00 0.00 +0.020 A ATOM 33 C LIG 1 -4.705 3.515 -1.749 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 -5.454 4.418 -3.007 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 -5.362 2.416 -1.201 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.753 1.679 -0.183 0.00 0.00 +0.008 A ENDBRANCH 29 30 BRANCH 29 37 ATOM 37 O LIG 1 -2.734 2.026 2.546 0.00 0.00 -0.379 OA ATOM 38 H LIG 1 -1.798 1.976 2.831 0.00 0.00 +0.211 HD ENDBRANCH 29 37 ENDBRANCH 10 29 TORSDOF 7