REMARK Name = BDB025145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.960 -0.985 -0.497 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.954 -0.013 -0.407 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.402 1.383 -0.524 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.292 1.885 -1.968 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.684 2.273 0.486 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.186 2.229 0.274 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.679 0.826 0.078 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.293 0.573 0.200 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.292 1.451 0.515 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.839 0.772 0.498 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.586 -0.553 0.183 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.774 -0.692 -0.025 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.589 -1.761 -0.396 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.964 -1.507 -0.521 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.538 -0.249 -0.269 0.00 0.00 +0.045 A ATOM 16 O LIG 1 7.101 -0.742 -0.885 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.511 -1.704 0.040 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.505 -1.940 1.189 0.00 0.00 +0.032 C ATOM 19 C LIG 1 -3.593 -2.276 0.113 0.00 0.00 -0.023 C ATOM 20 C LIG 1 -4.953 -1.628 0.414 0.00 0.00 +0.022 C ATOM 21 C LIG 1 -6.056 -2.338 -0.366 0.00 0.00 +0.081 C ATOM 22 N LIG 1 -6.189 -3.750 -0.002 0.00 0.00 -0.316 NA ATOM 23 H LIG 1 -6.916 -3.864 0.705 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -4.949 -4.359 0.484 0.00 0.00 +0.081 C ATOM 25 C LIG 1 -3.721 -3.779 -0.212 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -2.697 -1.507 -0.919 0.00 0.00 +0.032 C ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.648 -3.188 -0.062 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.601 -2.217 -0.038 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.167 1.421 0.782 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -2.228 1.905 2.233 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -2.481 2.528 -0.244 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -1.777 3.784 -0.071 0.00 0.00 -0.269 N ATOM 33 N LIG 1 -2.341 4.764 0.670 0.00 0.00 -0.178 NA ATOM 34 C LIG 1 -1.460 5.767 0.580 0.00 0.00 +0.154 A ATOM 35 C LIG 1 -0.369 5.448 -0.246 0.00 0.00 +0.078 A ATOM 36 CL LIG 1 0.945 6.444 -0.618 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 -0.616 4.170 -0.679 0.00 0.00 +0.128 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 5