REMARK Name = BDB045407 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.395 2.442 2.353 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.724 2.023 1.666 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.510 3.282 1.246 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.812 4.176 0.318 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -3.072 3.952 -0.643 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -1.356 4.136 0.446 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -0.895 3.819 1.865 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.813 -0.490 2.054 0.00 0.00 +0.121 A ATOM 9 C LIG 1 1.452 0.067 3.281 0.00 0.00 +0.046 A ATOM 10 C LIG 1 0.422 1.006 3.369 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.279 1.408 2.223 0.00 0.00 -0.042 A ATOM 12 C LIG 1 0.101 0.857 0.992 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.134 -0.087 0.909 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 2.834 -1.392 2.124 0.00 0.00 -0.490 OA BRANCH 14 15 ATOM 15 C LIG 1 3.237 -2.100 0.947 0.00 0.00 +0.257 C BRANCH 15 16 ATOM 16 C LIG 1 4.376 -1.372 0.227 0.00 0.00 +0.201 C BRANCH 16 17 ATOM 17 O LIG 1 3.838 -0.430 -0.707 0.00 0.00 -0.372 OA BRANCH 17 18 ATOM 18 C LIG 1 4.835 0.430 -1.263 0.00 0.00 +0.195 C BRANCH 18 22 ATOM 19 C LIG 1 7.231 -1.522 -4.274 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.845 -1.671 -4.285 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.070 -1.042 -3.309 0.00 0.00 +0.006 A ATOM 22 C LIG 1 5.673 -0.266 -2.307 0.00 0.00 -0.022 A ATOM 23 C LIG 1 7.067 -0.115 -2.313 0.00 0.00 +0.006 A ATOM 24 C LIG 1 7.841 -0.744 -3.291 0.00 0.00 +0.000 A ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 25 ATOM 25 O LIG 1 -3.583 1.292 2.561 0.00 0.00 -0.370 OA BRANCH 25 26 ATOM 26 C LIG 1 -3.273 -0.095 2.704 0.00 0.00 +0.195 C BRANCH 26 27 ATOM 27 C LIG 1 -3.594 -0.890 1.463 0.00 0.00 -0.021 A ATOM 28 C LIG 1 -4.847 -0.774 0.846 0.00 0.00 +0.014 A ATOM 29 C LIG 1 -5.163 -1.509 -0.307 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -4.200 -2.385 -0.854 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -4.515 -3.118 -2.008 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.767 -2.992 -2.613 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.717 -2.130 -2.074 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.948 -2.501 -0.233 0.00 0.00 +0.009 A ATOM 35 C LIG 1 -6.417 -1.393 -0.929 0.00 0.00 +0.008 A ATOM 36 C LIG 1 -2.650 -1.766 0.916 0.00 0.00 +0.006 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 10