REMARK Name = BDB045408 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.827 -2.097 1.671 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.978 -1.073 1.557 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -3.100 -0.182 2.816 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -2.727 -0.804 4.097 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -3.338 -0.446 4.830 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -2.814 -2.256 4.044 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -1.816 -2.824 3.037 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 1.958 -0.302 0.485 0.00 0.00 -0.022 A ATOM 9 C LIG 1 1.217 -1.081 -0.410 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.008 -1.661 -0.015 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -0.491 -1.473 1.283 0.00 0.00 -0.042 A ATOM 12 C LIG 1 0.246 -0.677 2.170 0.00 0.00 +0.004 A ATOM 13 C LIG 1 1.455 -0.097 1.774 0.00 0.00 +0.006 A BRANCH 8 14 ATOM 14 C LIG 1 3.252 0.343 0.049 0.00 0.00 +0.195 C BRANCH 14 15 ATOM 15 O LIG 1 4.265 0.250 1.054 0.00 0.00 -0.373 OA BRANCH 15 16 ATOM 16 C LIG 1 4.912 -1.028 1.113 0.00 0.00 +0.188 C BRANCH 16 17 ATOM 17 C LIG 1 6.002 -1.193 0.046 0.00 0.00 +0.188 C BRANCH 17 18 ATOM 18 O LIG 1 7.253 -0.592 0.398 0.00 0.00 -0.373 OA BRANCH 18 19 ATOM 19 C LIG 1 7.249 0.835 0.457 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 6.734 2.712 -3.393 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.691 1.712 -3.228 0.00 0.00 +0.000 A ATOM 22 C LIG 1 7.857 1.103 -1.983 0.00 0.00 +0.006 A ATOM 23 C LIG 1 7.063 1.484 -0.893 0.00 0.00 -0.022 A ATOM 24 C LIG 1 6.110 2.497 -1.068 0.00 0.00 +0.006 A ATOM 25 C LIG 1 5.945 3.105 -2.314 0.00 0.00 +0.000 A ENDBRANCH 19 23 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -4.229 -1.777 1.394 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.569 -2.029 0.030 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -5.212 -0.820 -0.604 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -4.784 -0.358 -1.858 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -5.381 0.760 -2.465 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -6.436 1.427 -1.802 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -7.032 2.544 -2.409 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -6.594 2.999 -3.653 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -5.555 2.343 -4.307 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -6.866 0.957 -0.552 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -4.952 1.230 -3.717 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.263 -0.155 0.038 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 11