REMARK Name = BDB008076 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.420 0.563 0.650 0.00 0.00 +0.174 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.286 2.496 0.350 0.00 0.00 +0.131 A ATOM 3 C LIG 1 -0.313 1.622 -0.140 0.00 0.00 +0.018 A ATOM 4 C LIG 1 -0.155 1.914 -1.543 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -1.001 2.977 -1.849 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -1.100 3.530 -3.133 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.311 2.967 -4.138 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.541 1.899 -3.876 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -0.403 3.604 -5.736 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 0.627 1.365 -2.584 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -1.651 3.317 -0.693 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -2.331 4.061 -0.610 0.00 0.00 +0.166 HD BRANCH 2 13 ATOM 13 C LIG 1 -1.864 2.592 1.673 0.00 0.00 +0.356 C ATOM 14 O LIG 1 -1.607 1.867 2.624 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 O LIG 1 -2.778 3.606 1.692 0.00 0.00 -0.460 OA BRANCH 15 17 ATOM 16 C LIG 1 -4.641 2.864 3.057 0.00 0.00 +0.048 C ATOM 17 C LIG 1 -3.453 3.805 2.943 0.00 0.00 +0.229 C ENDBRANCH 15 17 ENDBRANCH 13 15 ENDBRANCH 2 13 ENDBRANCH 1 3 BRANCH 1 18 ATOM 18 C LIG 1 1.955 0.841 0.621 0.00 0.00 +0.235 C ATOM 19 N LIG 1 2.707 -0.156 0.031 0.00 0.00 -0.310 N ATOM 20 H LIG 1 2.195 -0.784 -0.580 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.459 1.859 1.096 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 4.125 -0.003 -0.174 0.00 0.00 +0.139 C BRANCH 22 23 ATOM 23 C LIG 1 4.759 -1.334 -0.474 0.00 0.00 -0.030 A ATOM 24 C LIG 1 5.175 -1.661 -1.772 0.00 0.00 +0.005 A ATOM 25 C LIG 1 5.745 -2.908 -2.040 0.00 0.00 +0.000 A ATOM 26 C LIG 1 5.899 -3.840 -1.015 0.00 0.00 +0.000 A ATOM 27 C LIG 1 5.483 -3.529 0.278 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.914 -2.284 0.547 0.00 0.00 +0.005 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 1 18 BRANCH 1 29 ATOM 29 N LIG 1 0.127 -0.788 0.084 0.00 0.00 -0.290 NA ATOM 30 H LIG 1 0.699 -1.449 0.628 0.00 0.00 +0.124 HD BRANCH 29 31 ATOM 31 C LIG 1 -1.289 -1.208 0.325 0.00 0.00 +0.167 C BRANCH 31 32 ATOM 32 C LIG 1 -1.608 -2.447 -0.552 0.00 0.00 +0.011 C ATOM 33 C LIG 1 -3.050 -2.931 -0.353 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -1.394 -2.152 -2.044 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -1.453 -1.556 1.816 0.00 0.00 +0.324 C ATOM 36 O LIG 1 -0.583 -2.115 2.477 0.00 0.00 -0.249 OA BRANCH 35 37 ATOM 37 O LIG 1 -2.670 -1.156 2.276 0.00 0.00 -0.467 OA ATOM 38 C LIG 1 -2.855 -1.365 3.675 0.00 0.00 +0.280 C ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 12