REMARK Name = BDB054002 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.759 -1.604 0.537 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -4.512 -1.682 1.147 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -4.434 -2.514 2.364 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -3.033 -3.106 2.539 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -1.971 -2.042 2.476 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -2.196 -0.875 1.730 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -1.192 0.110 1.668 0.00 0.00 +0.051 A ATOM 8 C LIG 1 0.024 -0.066 2.329 0.00 0.00 +0.121 A ATOM 9 C LIG 1 0.243 -1.244 3.043 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -0.743 -2.227 3.120 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.483 -0.656 0.970 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -6.727 -2.261 0.917 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -7.097 -0.202 -0.955 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -5.891 -0.689 -0.629 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -8.779 2.058 -3.568 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -8.521 1.163 -2.399 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -7.315 0.666 -2.089 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -4.868 -1.797 3.651 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -4.887 -2.293 4.769 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.247 -0.511 3.492 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -5.519 -0.238 4.393 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 1.076 0.805 2.341 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 0.891 2.125 1.826 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 1.194 2.216 0.329 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 2.626 1.988 -0.006 0.00 0.00 +0.086 A ATOM 26 C LIG 1 3.736 2.751 0.269 0.00 0.00 +0.126 A ATOM 27 C LIG 1 3.991 4.019 0.972 0.00 0.00 +0.088 C ATOM 28 O LIG 1 4.819 2.118 -0.264 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 4.325 0.974 -0.868 0.00 0.00 +0.220 A ATOM 30 N LIG 1 3.009 0.886 -0.738 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 5.141 0.024 -1.546 0.00 0.00 +0.064 C ATOM 32 C LIG 1 6.473 0.171 -1.651 0.00 0.00 -0.016 C BRANCH 32 33 ATOM 33 C LIG 1 7.452 -0.770 -2.342 0.00 0.00 -0.019 C ATOM 34 C LIG 1 6.794 -2.007 -2.981 0.00 0.00 +0.015 C ATOM 35 C LIG 1 8.478 -1.246 -1.299 0.00 0.00 +0.015 C ATOM 36 C LIG 1 8.182 0.019 -3.443 0.00 0.00 +0.015 C ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 10