REMARK Name = BDB006539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.734 -1.403 -2.647 0.00 0.00 +0.046 C ATOM 2 C LIG 1 0.064 -1.336 -1.318 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.521 -0.619 -0.168 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.410 -0.816 0.854 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.258 -0.222 2.119 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.868 0.574 2.348 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.824 0.771 1.351 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.407 -1.631 0.343 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.651 0.191 0.085 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.123 -1.964 -0.968 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.007 -2.834 -1.797 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.002 1.626 1.663 0.00 0.00 +0.245 C ATOM 13 N LIG 1 4.162 1.335 0.979 0.00 0.00 -0.305 N ATOM 14 H LIG 1 4.217 0.482 0.440 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 2.920 2.511 2.507 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.402 2.045 1.241 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.066 1.546 2.528 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 6.295 1.941 0.020 0.00 0.00 -0.024 A ATOM 19 C LIG 1 7.078 0.807 -0.248 0.00 0.00 +0.029 A ATOM 20 C LIG 1 7.864 0.734 -1.404 0.00 0.00 +0.045 A ATOM 21 N LIG 1 7.870 1.761 -2.291 0.00 0.00 -0.260 NA ATOM 22 C LIG 1 7.106 2.844 -2.035 0.00 0.00 +0.111 A ATOM 23 C LIG 1 6.310 2.977 -0.914 0.00 0.00 +0.025 A BRANCH 20 24 ATOM 24 C LIG 1 8.736 -0.460 -1.745 0.00 0.00 +0.038 C ATOM 25 C LIG 1 8.314 -1.875 -1.429 0.00 0.00 +0.010 C ATOM 26 C LIG 1 9.459 -1.252 -0.682 0.00 0.00 +0.010 C ENDBRANCH 20 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 27 ATOM 27 C LIG 1 -2.562 -2.108 1.106 0.00 0.00 +0.157 C BRANCH 27 28 ATOM 28 C LIG 1 -3.847 -1.406 0.736 0.00 0.00 -0.028 A ATOM 29 C LIG 1 -4.990 -2.156 0.425 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -6.195 -1.522 0.105 0.00 0.00 +0.009 A ATOM 31 C LIG 1 -6.294 -0.123 0.098 0.00 0.00 -0.017 A ATOM 32 C LIG 1 -5.152 0.624 0.420 0.00 0.00 +0.009 A ATOM 33 C LIG 1 -3.946 -0.008 0.741 0.00 0.00 +0.006 A BRANCH 31 34 ATOM 34 C LIG 1 -7.558 0.544 -0.253 0.00 0.00 -0.004 A ATOM 35 C LIG 1 -8.727 0.451 0.529 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -9.929 1.038 0.104 0.00 0.00 +0.015 A ATOM 37 C LIG 1 -9.975 1.755 -1.090 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -8.825 1.880 -1.865 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.632 1.278 -1.453 0.00 0.00 +0.009 A BRANCH 35 40 ATOM 40 C LIG 1 -8.767 -0.267 1.817 0.00 0.00 +0.337 C ATOM 41 O LIG 1 -9.591 -1.102 2.139 0.00 0.00 -0.245 OA BRANCH 40 42 ATOM 42 O LIG 1 -7.826 0.178 2.666 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 -7.962 -0.347 3.480 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 8 27 TORSDOF 9