REMARK Name = BDB038945 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.733 1.671 -0.863 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.928 0.555 -0.724 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.544 0.778 -0.322 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.648 -0.428 -0.450 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.142 -1.686 -0.861 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.282 -2.784 -0.989 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.920 -2.686 -0.689 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.440 -1.442 -0.261 0.00 0.00 +0.069 A ATOM 9 N LIG 1 -0.806 -0.977 0.120 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.681 0.371 0.415 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.571 0.758 0.282 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 4.599 -1.832 -1.224 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.274 -0.335 -0.145 0.00 0.00 +0.094 A ATOM 14 C LIG 1 5.464 -0.786 -0.525 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.321 2.824 -0.816 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.804 1.280 0.853 0.00 0.00 +0.056 C ATOM 17 C LIG 1 -1.555 2.737 0.408 0.00 0.00 +0.026 C ATOM 18 C LIG 1 -0.790 3.548 1.462 0.00 0.00 +0.098 C ATOM 19 C LIG 1 -1.551 3.606 2.795 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -2.539 2.454 2.985 0.00 0.00 +0.001 C ATOM 21 C LIG 1 -2.012 1.161 2.376 0.00 0.00 +0.011 C BRANCH 18 22 ATOM 22 C LIG 1 -0.517 4.947 0.960 0.00 0.00 +0.308 C ATOM 23 O LIG 1 -1.057 5.513 0.024 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 0.426 5.578 1.688 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.529 6.444 1.242 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 7.902 2.481 -1.218 0.00 0.00 +0.282 C ATOM 27 O LIG 1 7.042 1.352 -1.061 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.042 -1.763 0.192 0.00 0.00 +0.090 C ATOM 29 C LIG 1 -1.933 -2.908 1.205 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.496 -2.219 -1.210 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.941 -2.662 -1.254 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -4.270 -4.026 -1.235 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.605 -4.420 -1.264 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -5.902 -5.727 -1.241 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -6.618 -3.473 -1.312 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -7.902 -3.856 -1.338 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -6.311 -2.117 -1.334 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.974 -1.711 -1.304 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7