REMARK Name = BDB025147 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.021 0.868 -1.305 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.228 -0.096 -0.658 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.779 -1.447 -0.385 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.866 -1.399 0.704 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.744 -2.496 0.052 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.454 -2.328 -0.716 0.00 0.00 +0.041 C ATOM 7 C LIG 1 1.933 -0.952 -0.422 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.560 -0.708 -0.206 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.475 -1.601 -0.201 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.586 -0.907 -0.011 0.00 0.00 +0.149 A ATOM 11 N LIG 1 -1.269 0.430 0.223 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.097 0.577 0.036 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.966 1.671 0.057 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.328 1.426 -0.170 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.829 0.140 -0.412 0.00 0.00 +0.045 A ATOM 16 O LIG 1 4.675 2.000 -1.626 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.193 1.499 0.603 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.838 2.166 1.944 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.885 3.223 2.329 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.063 4.252 1.208 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.417 3.589 -0.121 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.393 2.529 -0.518 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.496 3.915 3.616 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.423 3.856 4.189 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.504 4.648 4.128 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.127 5.032 4.949 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.109 1.327 -2.290 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.270 0.396 -1.605 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.983 -1.515 -0.007 0.00 0.00 +0.162 C ATOM 30 C LIG 1 -3.478 -1.754 1.423 0.00 0.00 +0.056 C BRANCH 29 31 ATOM 31 C LIG 1 -3.088 -2.822 -0.819 0.00 0.00 +0.080 A ATOM 32 N LIG 1 -4.001 -2.821 -1.840 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 -4.136 -3.960 -2.556 0.00 0.00 +0.111 A ATOM 34 C LIG 1 -3.421 -5.118 -2.306 0.00 0.00 +0.020 A ATOM 35 C LIG 1 -2.506 -5.112 -1.261 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -2.338 -3.955 -0.504 0.00 0.00 +0.027 A ENDBRANCH 29 31 BRANCH 29 37 ATOM 37 O LIG 1 -3.868 -0.558 -0.625 0.00 0.00 -0.375 OA ATOM 38 H LIG 1 -4.231 -1.038 -1.402 0.00 0.00 +0.211 HD ENDBRANCH 29 37 ENDBRANCH 10 29 TORSDOF 7