REMARK Name = BDB046531 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.932 -1.872 -0.537 0.00 0.00 -0.265 N ATOM 2 C LIG 1 -0.877 -3.117 0.150 0.00 0.00 +0.078 A ATOM 3 C LIG 1 -2.066 -3.691 0.624 0.00 0.00 +0.143 A ATOM 4 C LIG 1 -2.067 -4.946 1.238 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.871 -5.634 1.418 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.322 -5.070 0.976 0.00 0.00 +0.002 A ATOM 7 O LIG 1 -3.295 -3.098 0.498 0.00 0.00 -0.478 OA ATOM 8 C LIG 1 -3.227 -1.681 0.357 0.00 0.00 +0.262 C ATOM 9 C LIG 1 0.320 -3.822 0.343 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -2.127 -1.165 -0.583 0.00 0.00 +0.261 C ATOM 11 O LIG 1 -2.287 -0.142 -1.258 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 0.228 -1.335 -1.247 0.00 0.00 +0.114 C BRANCH 12 13 ATOM 13 C LIG 1 1.060 -0.416 -0.348 0.00 0.00 +0.019 C BRANCH 13 14 ATOM 14 C LIG 1 2.237 0.243 -1.073 0.00 0.00 +0.002 C BRANCH 14 15 ATOM 15 C LIG 1 3.333 -0.750 -1.468 0.00 0.00 +0.000 C BRANCH 15 16 ATOM 16 C LIG 1 4.506 -0.102 -2.211 0.00 0.00 +0.000 C BRANCH 16 17 ATOM 17 C LIG 1 5.253 1.009 -1.463 0.00 0.00 -0.000 C BRANCH 17 18 ATOM 18 C LIG 1 5.887 0.542 -0.153 0.00 0.00 -0.000 C BRANCH 18 19 ATOM 19 C LIG 1 6.586 1.655 0.637 0.00 0.00 -0.000 C BRANCH 19 21 ATOM 20 C LIG 1 7.463 3.592 -0.766 0.00 0.00 +0.004 C ATOM 21 C LIG 1 7.793 2.282 -0.066 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 1 12 BRANCH 8 22 ATOM 22 C LIG 1 -3.159 -1.048 1.761 0.00 0.00 +0.095 C BRANCH 22 23 ATOM 23 C LIG 1 -2.982 0.467 1.780 0.00 0.00 +0.233 C BRANCH 23 24 ATOM 24 O LIG 1 -3.760 1.103 0.776 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 -5.079 1.377 0.983 0.00 0.00 +0.124 A ATOM 26 C LIG 1 -5.783 1.786 -0.166 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -7.143 2.116 -0.057 0.00 0.00 +0.008 A ATOM 28 C LIG 1 -7.794 2.033 1.172 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -7.093 1.619 2.302 0.00 0.00 +0.004 A ATOM 30 C LIG 1 -5.739 1.292 2.209 0.00 0.00 +0.046 A BRANCH 26 31 ATOM 31 C LIG 1 -5.105 1.842 -1.517 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 -4.035 2.905 -1.624 0.00 0.00 +0.309 C ATOM 33 O LIG 1 -4.277 4.102 -1.726 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -2.767 2.432 -1.625 0.00 0.00 -0.480 OA ATOM 35 H LIG 1 -2.698 1.458 -1.460 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 26 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 16