REMARK Name = BDB027093 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.168 -1.978 -0.352 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.193 -3.195 -0.577 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 2.472 1.196 1.126 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.741 0.016 0.893 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.497 0.009 0.247 0.00 0.00 +0.011 A ATOM 6 C LIG 1 0.053 -1.360 0.189 0.00 0.00 +0.044 A ATOM 7 C LIG 1 1.048 -2.117 0.787 0.00 0.00 +0.095 A ATOM 8 C LIG 1 -0.012 1.254 -0.192 0.00 0.00 +0.011 A ATOM 9 C LIG 1 0.692 2.440 0.059 0.00 0.00 +0.001 A ATOM 10 N LIG 1 2.030 -1.286 1.233 0.00 0.00 -0.359 N ATOM 11 H LIG 1 2.864 -1.569 1.735 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 1.913 2.412 0.720 0.00 0.00 +0.015 A BRANCH 3 15 ATOM 13 N LIG 1 4.622 0.137 1.472 0.00 0.00 -0.310 N ATOM 14 H LIG 1 4.468 -0.263 0.551 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 3.792 1.194 1.798 0.00 0.00 +0.246 C ATOM 16 O LIG 1 4.105 2.106 2.553 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 6.023 0.168 1.863 0.00 0.00 +0.120 C BRANCH 17 18 ATOM 18 C LIG 1 6.871 0.945 0.838 0.00 0.00 +0.102 C BRANCH 18 20 ATOM 19 C LIG 1 7.231 1.421 -1.498 0.00 0.00 +0.104 C ATOM 20 N LIG 1 6.697 0.441 -0.547 0.00 0.00 -0.307 NA ATOM 21 C LIG 1 7.371 -0.846 -0.740 0.00 0.00 +0.104 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 C LIG 1 -2.426 -1.112 -0.605 0.00 0.00 +0.156 C BRANCH 22 23 ATOM 23 C LIG 1 -2.511 -0.578 -2.035 0.00 0.00 -0.023 A ATOM 24 C LIG 1 -3.357 0.516 -2.301 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -3.468 1.043 -3.589 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.745 0.479 -4.636 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -1.922 -0.618 -4.397 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -1.810 -1.149 -3.109 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.668 -1.875 -0.312 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -3.636 -2.715 -0.897 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.814 -2.301 1.087 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 -4.024 -1.180 2.123 0.00 0.00 +0.051 C BRANCH 32 33 ATOM 33 C LIG 1 -5.247 -0.320 1.888 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -6.553 -0.753 2.174 0.00 0.00 +0.046 A ATOM 35 CL LIG 1 -6.871 -2.301 2.877 0.00 0.00 -0.083 Cl ATOM 36 C LIG 1 -7.653 0.073 1.922 0.00 0.00 +0.040 A ATOM 37 C LIG 1 -7.456 1.342 1.388 0.00 0.00 +0.042 A ATOM 38 CL LIG 1 -8.808 2.360 1.078 0.00 0.00 -0.083 Cl ATOM 39 C LIG 1 -6.171 1.798 1.108 0.00 0.00 +0.020 A ATOM 40 C LIG 1 -5.074 0.972 1.359 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 11