REMARK Name = BDB045418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.531 1.294 2.412 0.00 0.00 +0.053 C ATOM 2 C LIG 1 -2.403 1.848 1.252 0.00 0.00 +0.140 C ATOM 3 C LIG 1 -2.764 3.327 1.500 0.00 0.00 +0.113 C ATOM 4 N LIG 1 -3.467 3.574 2.765 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -4.468 3.425 2.625 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -3.031 2.705 3.862 0.00 0.00 +0.081 C ATOM 7 C LIG 1 -1.614 2.172 3.677 0.00 0.00 +0.026 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 2.428 0.545 1.154 0.00 0.00 +0.318 A ATOM 9 N LIG 1 1.636 -0.512 1.389 0.00 0.00 -0.203 NA ATOM 10 C LIG 1 0.383 -0.233 1.798 0.00 0.00 +0.121 A ATOM 11 C LIG 1 -0.107 1.046 1.978 0.00 0.00 -0.005 A ATOM 12 C LIG 1 0.798 2.048 1.689 0.00 0.00 +0.121 A ATOM 13 N LIG 1 2.059 1.828 1.273 0.00 0.00 -0.203 NA BRANCH 8 14 ATOM 14 O LIG 1 3.718 0.361 0.713 0.00 0.00 -0.462 OA BRANCH 14 15 ATOM 15 C LIG 1 4.170 -0.994 0.718 0.00 0.00 +0.234 C BRANCH 15 16 ATOM 16 C LIG 1 3.840 -1.704 -0.596 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 4.496 -1.035 -1.799 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 5.912 -1.155 -1.681 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 6.587 -0.503 -2.756 0.00 0.00 +0.195 C BRANCH 19 23 ATOM 20 C LIG 1 10.862 -0.770 -2.229 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.293 -1.045 -3.471 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.909 -0.968 -3.640 0.00 0.00 +0.006 A ATOM 23 C LIG 1 8.078 -0.623 -2.565 0.00 0.00 -0.022 A ATOM 24 C LIG 1 8.665 -0.339 -1.323 0.00 0.00 +0.006 A ATOM 25 C LIG 1 10.048 -0.417 -1.155 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 -3.587 1.031 1.188 0.00 0.00 -0.370 OA BRANCH 26 27 ATOM 27 C LIG 1 -4.295 1.136 -0.046 0.00 0.00 +0.195 C BRANCH 27 28 ATOM 28 C LIG 1 -5.454 0.170 -0.046 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -5.781 -0.544 -1.210 0.00 0.00 +0.014 A ATOM 30 C LIG 1 -6.878 -1.422 -1.244 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -7.673 -1.583 -0.087 0.00 0.00 -0.018 A ATOM 32 C LIG 1 -8.769 -2.460 -0.121 0.00 0.00 +0.008 A ATOM 33 C LIG 1 -9.078 -3.170 -1.283 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -8.297 -3.012 -2.423 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -7.350 -0.861 1.071 0.00 0.00 +0.009 A ATOM 36 C LIG 1 -7.204 -2.143 -2.405 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.257 0.009 1.089 0.00 0.00 +0.006 A ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 11