REMARK Name = BDB065003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.545 2.656 3.293 0.00 0.00 -0.274 OA ATOM 2 C LIG 1 -0.935 1.861 2.441 0.00 0.00 +0.237 C ATOM 3 N LIG 1 -0.135 1.126 1.588 0.00 0.00 -0.284 N ATOM 4 H LIG 1 -0.619 0.469 0.987 0.00 0.00 +0.155 HD ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.267 1.155 1.470 0.00 0.00 +0.034 A ATOM 6 C LIG 1 1.843 0.302 0.523 0.00 0.00 +0.035 A ATOM 7 C LIG 1 3.233 0.272 0.337 0.00 0.00 +0.027 A ATOM 8 C LIG 1 3.801 -0.640 -0.681 0.00 0.00 +0.194 C ATOM 9 C LIG 1 5.270 -0.689 -0.864 0.00 0.00 +0.026 A ATOM 10 C LIG 1 6.107 0.130 -0.097 0.00 0.00 -0.032 A ATOM 11 C LIG 1 5.566 1.087 0.932 0.00 0.00 +0.071 C ATOM 12 C LIG 1 7.495 0.056 -0.298 0.00 0.00 +0.004 A ATOM 13 C LIG 1 8.032 -0.818 -1.246 0.00 0.00 +0.000 A ATOM 14 C LIG 1 7.190 -1.629 -2.004 0.00 0.00 +0.001 A ATOM 15 C LIG 1 5.811 -1.565 -1.814 0.00 0.00 +0.012 A ATOM 16 O LIG 1 3.062 -1.341 -1.364 0.00 0.00 -0.287 OA ATOM 17 C LIG 1 4.070 1.092 1.098 0.00 0.00 -0.032 A ATOM 18 C LIG 1 3.488 1.946 2.045 0.00 0.00 +0.006 A ATOM 19 C LIG 1 2.100 1.977 2.227 0.00 0.00 +0.023 A ENDBRANCH 3 5 BRANCH 2 20 ATOM 20 C LIG 1 -2.442 1.578 2.296 0.00 0.00 +0.220 C BRANCH 20 21 ATOM 21 N LIG 1 -2.870 0.906 1.036 0.00 0.00 -0.311 N ATOM 22 C LIG 1 -3.011 1.727 -0.129 0.00 0.00 +0.057 A ATOM 23 C LIG 1 -3.543 1.192 -1.296 0.00 0.00 +0.063 A ATOM 24 C LIG 1 -3.665 1.968 -2.464 0.00 0.00 +0.015 A ATOM 25 C LIG 1 -3.251 3.294 -2.477 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -2.719 3.848 -1.322 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -4.034 -0.189 -1.308 0.00 0.00 +0.267 A ATOM 28 O LIG 1 -4.629 -0.565 -2.318 0.00 0.00 -0.267 OA ATOM 29 N LIG 1 -3.810 -0.959 -0.157 0.00 0.00 -0.256 N ATOM 30 C LIG 1 -2.601 3.074 -0.161 0.00 0.00 +0.026 A ATOM 31 C LIG 1 -3.132 -0.487 0.997 0.00 0.00 +0.169 A ATOM 32 S LIG 1 -2.545 -1.514 2.226 0.00 0.00 -0.012 S BRANCH 29 33 ATOM 33 C LIG 1 -4.358 -2.297 -0.198 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -5.228 -2.749 0.806 0.00 0.00 +0.026 A ATOM 35 C LIG 1 -5.769 -4.037 0.755 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.455 -4.884 -0.305 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.609 -4.443 -1.319 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.068 -3.155 -1.270 0.00 0.00 +0.026 A ENDBRANCH 29 33 ENDBRANCH 20 21 ENDBRANCH 2 20 TORSDOF 4