REMARK Name = BDB025216 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.914 -0.675 -0.156 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.644 -1.280 -0.178 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.560 -2.756 -0.183 0.00 0.00 +0.082 C ATOM 4 C LIG 1 4.587 -3.311 1.247 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.369 -3.258 -0.992 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.077 -2.707 -0.436 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.158 -1.220 -0.243 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.957 -0.476 -0.158 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.334 -0.926 -0.240 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.118 0.123 -0.135 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -0.353 1.266 0.066 0.00 0.00 -0.309 N ATOM 12 C LIG 1 0.980 0.896 0.029 0.00 0.00 +0.071 A ATOM 13 C LIG 1 2.179 1.595 0.149 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.369 0.854 0.076 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.399 -0.538 -0.118 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.162 0.523 -0.228 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.849 2.624 0.286 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -0.531 3.552 -0.893 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.174 4.929 -0.721 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -1.020 5.516 0.692 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -0.084 4.704 1.591 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -0.429 3.213 1.649 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -2.348 5.739 1.386 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.657 6.726 2.032 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.198 4.699 1.292 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.975 4.993 1.817 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 8.240 -1.039 -0.027 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.924 -1.595 -0.051 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.471 0.169 -0.223 0.00 0.00 -0.285 N ATOM 30 H LIG 1 -2.938 1.054 -0.364 0.00 0.00 +0.155 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.375 -0.919 -0.306 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.712 -0.638 -0.659 0.00 0.00 +0.051 A ATOM 33 C LIG 1 -5.618 -1.704 -0.747 0.00 0.00 +0.068 A ATOM 34 C LIG 1 -5.261 -3.021 -0.500 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -6.455 -3.765 -0.695 0.00 0.00 +0.067 A ATOM 36 N LIG 1 -7.484 -2.978 -1.038 0.00 0.00 -0.178 NA ATOM 37 C LIG 1 -6.641 -5.230 -0.560 0.00 0.00 +0.068 C ATOM 38 C LIG 1 -3.934 -3.306 -0.146 0.00 0.00 +0.013 A ATOM 39 N LIG 1 -6.948 -1.747 -1.065 0.00 0.00 -0.277 N ATOM 40 H LIG 1 -7.550 -0.970 -1.310 0.00 0.00 +0.189 HD ATOM 41 C LIG 1 -3.012 -2.248 -0.055 0.00 0.00 +0.024 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6