REMARK Name = BDB033865 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.804 -1.482 -0.506 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.143 -2.598 -0.967 0.00 0.00 +0.018 C ATOM 3 C LIG 1 -0.658 -3.522 0.139 0.00 0.00 +0.006 C ATOM 4 C LIG 1 -1.192 -4.745 -0.605 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -0.518 -4.740 -1.977 0.00 0.00 +0.000 C ATOM 6 C LIG 1 0.483 -3.590 -1.946 0.00 0.00 +0.006 C ENDBRANCH 1 2 BRANCH 1 8 ATOM 7 C LIG 1 3.240 -1.908 -0.324 0.00 0.00 +0.234 C ATOM 8 N LIG 1 1.975 -1.979 0.211 0.00 0.00 -0.302 N ATOM 9 H LIG 1 1.863 -2.070 1.216 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.448 -1.606 -1.500 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 4.386 -2.272 0.642 0.00 0.00 +0.163 C BRANCH 11 13 ATOM 12 C LIG 1 6.708 -3.083 0.280 0.00 0.00 +0.213 C ATOM 13 N LIG 1 5.615 -2.370 -0.143 0.00 0.00 -0.304 N ATOM 14 H LIG 1 5.592 -1.950 -1.070 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 6.751 -3.654 1.364 0.00 0.00 -0.276 OA BRANCH 12 17 ATOM 16 C LIG 1 9.065 -3.820 -0.217 0.00 0.00 +0.013 C ATOM 17 C LIG 1 7.839 -3.085 -0.727 0.00 0.00 +0.092 C ENDBRANCH 12 17 ENDBRANCH 11 13 BRANCH 11 18 ATOM 18 C LIG 1 4.505 -1.298 1.829 0.00 0.00 +0.067 C BRANCH 18 19 ATOM 19 C LIG 1 4.666 0.158 1.448 0.00 0.00 -0.045 A ATOM 20 C LIG 1 3.562 1.022 1.464 0.00 0.00 +0.012 A ATOM 21 C LIG 1 3.681 2.370 1.087 0.00 0.00 -0.018 A ATOM 22 C LIG 1 4.943 2.868 0.696 0.00 0.00 -0.018 A ATOM 23 C LIG 1 5.061 4.217 0.320 0.00 0.00 +0.008 A ATOM 24 C LIG 1 3.949 5.061 0.330 0.00 0.00 +0.001 A ATOM 25 C LIG 1 2.705 4.568 0.715 0.00 0.00 +0.001 A ATOM 26 C LIG 1 6.049 2.005 0.693 0.00 0.00 +0.009 A ATOM 27 C LIG 1 2.571 3.231 1.091 0.00 0.00 +0.008 A ATOM 28 C LIG 1 5.912 0.665 1.066 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 7 11 ENDBRANCH 1 8 BRANCH 1 29 ATOM 29 C LIG 1 0.081 -0.499 0.439 0.00 0.00 +0.234 C ATOM 30 N LIG 1 -0.808 0.355 -0.178 0.00 0.00 -0.302 N ATOM 31 H LIG 1 -1.145 0.051 -1.084 0.00 0.00 +0.150 HD ATOM 32 O LIG 1 0.284 -0.495 1.655 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 -1.768 1.118 0.615 0.00 0.00 +0.159 C BRANCH 33 34 ATOM 34 C LIG 1 -3.096 0.335 0.657 0.00 0.00 +0.234 C ATOM 35 N LIG 1 -3.983 0.769 1.619 0.00 0.00 -0.306 N ATOM 36 H LIG 1 -3.796 1.646 2.086 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -3.338 -0.580 -0.130 0.00 0.00 -0.274 OA BRANCH 35 38 ATOM 38 C LIG 1 -5.361 0.280 1.654 0.00 0.00 +0.117 C BRANCH 38 39 ATOM 39 C LIG 1 -6.221 1.138 0.738 0.00 0.00 -0.026 A ATOM 40 C LIG 1 -6.663 0.610 -0.486 0.00 0.00 +0.005 A ATOM 41 C LIG 1 -7.431 1.380 -1.361 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.760 2.692 -1.030 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.318 3.236 0.174 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -6.551 2.466 1.052 0.00 0.00 +0.005 A ENDBRANCH 38 39 BRANCH 38 45 ATOM 45 C LIG 1 -5.897 0.238 3.112 0.00 0.00 +0.104 C BRANCH 45 46 ATOM 46 N LIG 1 -5.121 -0.664 3.971 0.00 0.00 -0.328 NA ATOM 47 H LIG 1 -4.126 -0.473 3.860 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 -5.354 -0.501 4.949 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 38 45 ENDBRANCH 35 38 ENDBRANCH 33 34 BRANCH 33 49 ATOM 49 C LIG 1 -1.931 2.556 0.099 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -2.863 2.788 -1.099 0.00 0.00 +0.003 C BRANCH 50 51 ATOM 51 C LIG 1 -2.423 2.114 -2.399 0.00 0.00 +0.015 C BRANCH 51 52 ATOM 52 C LIG 1 -3.235 2.569 -3.616 0.00 0.00 +0.077 C BRANCH 52 53 ATOM 53 N LIG 1 -4.636 2.172 -3.544 0.00 0.00 -0.330 NA ATOM 54 H LIG 1 -5.085 2.608 -2.738 0.00 0.00 +0.118 HD ATOM 55 H LIG 1 -4.699 1.168 -3.372 0.00 0.00 +0.118 HD ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 33 49 ENDBRANCH 30 33 ENDBRANCH 1 29 TORSDOF 19