REMARK Name = BDB028730 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.227 0.172 -0.431 0.00 0.00 +0.123 C ATOM 2 N LIG 1 -0.902 -1.042 0.150 0.00 0.00 -0.304 N ATOM 3 C LIG 1 -0.044 -2.251 0.185 0.00 0.00 +0.126 C ATOM 4 C LIG 1 1.382 -1.990 0.712 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.035 -0.835 0.089 0.00 0.00 -0.297 N ATOM 6 C LIG 1 3.373 -0.504 0.258 0.00 0.00 +0.226 C ATOM 7 O LIG 1 3.913 0.366 -0.425 0.00 0.00 -0.275 OA ATOM 8 C LIG 1 1.235 -0.106 -0.896 0.00 0.00 +0.135 C ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -0.751 3.119 -0.869 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.225 2.080 -1.850 0.00 0.00 -0.044 A ATOM 11 C LIG 1 -1.003 0.698 -1.647 0.00 0.00 -0.023 A ATOM 12 C LIG 1 -1.481 -0.212 -2.615 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.176 0.227 -3.742 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.401 1.585 -3.923 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -3.263 2.132 -5.308 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.931 2.507 -2.990 0.00 0.00 +0.023 A ENDBRANCH 1 11 BRANCH 2 17 ATOM 17 C LIG 1 -1.464 -0.757 1.429 0.00 0.00 +0.143 A ATOM 18 C LIG 1 -2.681 -0.027 1.526 0.00 0.00 +0.066 A ATOM 19 C LIG 1 -3.152 0.327 2.796 0.00 0.00 +0.047 A ATOM 20 C LIG 1 -2.490 -0.128 3.924 0.00 0.00 +0.061 A ATOM 21 CL LIG 1 -3.061 0.259 5.495 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -1.360 -0.903 3.749 0.00 0.00 +0.133 A ATOM 23 N LIG 1 -0.843 -1.226 2.539 0.00 0.00 -0.237 NA BRANCH 18 24 ATOM 24 N LIG 1 -3.338 0.500 0.398 0.00 0.00 -0.355 N ATOM 25 H LIG 1 -3.099 -0.038 -0.435 0.00 0.00 +0.142 HD ATOM 26 H LIG 1 -4.340 0.609 0.508 0.00 0.00 +0.142 HD ENDBRANCH 18 24 ENDBRANCH 2 17 BRANCH 6 27 ATOM 27 C LIG 1 4.162 -1.300 1.269 0.00 0.00 +0.216 C BRANCH 27 28 ATOM 28 C LIG 1 5.288 -0.523 1.876 0.00 0.00 +0.314 C ATOM 29 O LIG 1 5.228 0.581 2.390 0.00 0.00 -0.250 OA BRANCH 28 30 ATOM 30 O LIG 1 6.447 -1.216 1.894 0.00 0.00 -0.480 OA ATOM 31 H LIG 1 7.081 -0.593 2.309 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 6 27 TORSDOF 6