REMARK Name = BDB025237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.468 -0.864 1.507 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.673 -0.155 0.589 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.340 0.662 -0.446 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.668 -0.181 -1.685 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.546 1.921 -0.779 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.162 1.564 -1.270 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.490 0.590 -0.345 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.080 0.474 -0.382 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.186 1.158 -1.166 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.012 0.717 -0.842 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.922 -0.259 0.137 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.416 -0.421 0.443 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.107 -1.243 1.330 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.506 -1.134 1.357 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.225 -0.238 0.546 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.079 -1.515 2.470 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.037 -0.978 0.752 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.202 -0.640 2.239 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.470 -1.265 2.830 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.756 -2.692 2.331 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.548 -3.333 1.646 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.997 -2.496 0.486 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.946 -2.717 1.393 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.241 -1.865 0.572 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.678 -3.840 1.515 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.396 -3.741 0.855 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.664 -1.452 2.131 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.805 -0.754 1.228 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.293 1.222 -1.460 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -2.748 0.267 -2.569 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -2.084 2.650 -1.996 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -3.335 3.338 -2.266 0.00 0.00 -0.269 N ATOM 33 N LIG 1 -3.885 3.290 -3.496 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -4.994 4.027 -3.372 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -5.149 4.542 -2.074 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 -6.413 5.516 -1.518 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -4.059 4.084 -1.378 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7