REMARK Name = BDB006532 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.417 -3.257 1.217 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.315 -2.056 1.708 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.254 -0.784 2.028 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.784 0.054 2.441 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.552 1.385 2.829 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.760 1.867 2.793 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.816 1.056 2.374 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.953 -0.686 2.373 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.573 -0.274 2.002 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.680 -1.968 1.934 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.738 -3.002 1.742 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.188 1.639 2.361 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.087 1.074 1.492 0.00 0.00 -0.303 N ATOM 14 H LIG 1 3.810 0.374 0.813 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.463 2.594 3.081 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.455 1.550 1.354 0.00 0.00 +0.119 C ATOM 17 C LIG 1 6.330 1.002 2.481 0.00 0.00 +0.034 C BRANCH 16 18 ATOM 18 C LIG 1 6.016 1.129 0.000 0.00 0.00 +0.061 A ATOM 19 N LIG 1 5.485 0.021 -0.583 0.00 0.00 -0.258 NA ATOM 20 C LIG 1 5.997 -0.351 -1.782 0.00 0.00 +0.115 A ATOM 21 C LIG 1 7.026 0.303 -2.460 0.00 0.00 -0.026 A ATOM 22 C LIG 1 7.537 1.442 -1.828 0.00 0.00 +0.007 A ATOM 23 C LIG 1 7.040 1.859 -0.593 0.00 0.00 +0.025 A BRANCH 21 24 ATOM 24 C LIG 1 7.528 -0.162 -3.803 0.00 0.00 +0.021 C ATOM 25 C LIG 1 9.003 -0.418 -4.015 0.00 0.00 +0.009 C ATOM 26 C LIG 1 8.047 -1.572 -3.971 0.00 0.00 +0.009 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -3.274 -0.191 2.768 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -4.191 0.082 1.599 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -5.535 -0.310 1.669 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.412 -0.051 0.610 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -5.970 0.611 -0.544 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -4.630 1.022 -0.602 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.753 0.767 0.457 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -6.894 0.897 -1.651 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -7.421 -0.093 -2.506 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -8.335 0.258 -3.518 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -8.728 1.584 -3.691 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.211 2.571 -2.860 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.306 2.231 -1.852 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -7.002 -1.514 -2.398 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -5.913 -1.950 -2.081 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -8.017 -2.350 -2.697 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -7.619 -3.238 -2.577 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9