REMARK Name = BDB062416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.340 0.236 -0.296 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.424 1.582 -0.723 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.241 2.273 -1.004 0.00 0.00 +0.025 A ATOM 4 C LIG 1 1.000 1.646 -0.857 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.095 0.312 -0.427 0.00 0.00 -0.016 A ATOM 6 C LIG 1 -0.096 -0.382 -0.149 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.707 2.171 -0.861 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.058 2.488 -2.269 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.176 4.008 -2.526 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -4.086 4.739 -1.617 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.408 4.929 -2.209 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.199 4.067 -0.302 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -2.928 3.285 0.092 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.408 -0.342 -0.276 0.00 0.00 -0.018 A ATOM 15 C LIG 1 2.665 -1.595 -0.857 0.00 0.00 +0.009 A ATOM 16 C LIG 1 3.911 -2.216 -0.717 0.00 0.00 +0.013 A ATOM 17 C LIG 1 4.932 -1.590 0.004 0.00 0.00 +0.037 A ATOM 18 C LIG 1 4.688 -0.352 0.607 0.00 0.00 +0.013 A ATOM 19 C LIG 1 3.439 0.264 0.463 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 C LIG 1 6.246 -2.282 0.127 0.00 0.00 +0.244 C ATOM 21 N LIG 1 7.348 -1.464 0.298 0.00 0.00 -0.311 N ATOM 22 H LIG 1 7.248 -0.495 0.030 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 6.313 -3.502 0.032 0.00 0.00 -0.270 OA BRANCH 21 24 ATOM 24 C LIG 1 8.684 -2.033 0.295 0.00 0.00 +0.106 C BRANCH 24 25 ATOM 25 C LIG 1 9.743 -1.030 0.749 0.00 0.00 +0.033 C BRANCH 25 26 ATOM 26 C LIG 1 9.686 -0.702 2.242 0.00 0.00 +0.079 C BRANCH 26 27 ATOM 27 N LIG 1 10.076 -1.839 3.064 0.00 0.00 -0.330 NA ATOM 28 H LIG 1 11.046 -2.091 2.877 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 10.032 -1.582 4.049 0.00 0.00 +0.118 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 31 ATOM 30 C LIG 1 -2.812 -1.693 0.343 0.00 0.00 +0.250 C ATOM 31 N LIG 1 -2.575 -0.397 -0.044 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -3.360 0.228 -0.219 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 -1.979 -2.561 0.577 0.00 0.00 -0.270 OA BRANCH 30 38 ATOM 34 C LIG 1 -7.740 -1.808 -0.981 0.00 0.00 +0.048 C ATOM 35 C LIG 1 -6.599 -2.091 -0.044 0.00 0.00 +0.006 A ATOM 36 C LIG 1 -5.267 -1.765 -0.361 0.00 0.00 +0.059 A ATOM 37 CL LIG 1 -4.918 -1.064 -1.910 0.00 0.00 -0.082 Cl ATOM 38 C LIG 1 -4.242 -2.032 0.564 0.00 0.00 +0.057 A ATOM 39 C LIG 1 -4.537 -2.665 1.783 0.00 0.00 +0.040 A ATOM 40 C LIG 1 -5.841 -3.046 2.089 0.00 0.00 +0.061 A ATOM 41 C LIG 1 -6.860 -2.708 1.187 0.00 0.00 +0.148 A ATOM 42 F LIG 1 -8.127 -3.016 1.513 0.00 0.00 -0.203 F BRANCH 40 43 ATOM 43 N LIG 1 -6.144 -3.552 3.363 0.00 0.00 -0.356 N ATOM 44 H LIG 1 -5.400 -4.096 3.788 0.00 0.00 +0.142 HD ATOM 45 H LIG 1 -7.046 -4.026 3.396 0.00 0.00 +0.142 HD ENDBRANCH 40 43 ENDBRANCH 30 38 ENDBRANCH 1 31 TORSDOF 10