REMARK Name = BDB010061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.125 -1.487 -0.179 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.932 -0.807 0.027 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.029 -1.382 -0.783 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.685 -2.309 -1.529 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.164 -3.056 -2.513 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.124 -2.788 -2.720 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.917 -1.914 -2.041 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.394 -1.208 -1.018 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.986 -2.376 -1.141 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 4.893 -1.481 4.001 0.00 0.00 +0.044 C ATOM 11 C LIG 1 4.736 -1.183 2.539 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.528 -1.463 1.883 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.386 -1.220 0.510 0.00 0.00 +0.018 A ATOM 14 C LIG 1 4.480 -0.738 -0.217 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.689 -0.471 0.425 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.816 -0.691 1.796 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -1.832 -3.527 -3.825 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -1.354 -4.375 -4.556 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -3.131 -3.116 -3.911 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -3.296 -2.421 -3.233 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -2.193 -0.352 -0.282 0.00 0.00 -0.324 N ATOM 22 H LIG 1 -1.948 -0.314 0.697 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.639 -0.348 -0.472 0.00 0.00 +0.078 C BRANCH 23 24 ATOM 24 C LIG 1 -4.266 -1.312 0.508 0.00 0.00 +0.010 C ATOM 25 C LIG 1 -5.588 -1.974 0.197 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -4.331 -2.794 0.216 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -4.074 1.093 -0.311 0.00 0.00 +0.010 C ATOM 28 C LIG 1 -4.052 1.812 1.020 0.00 0.00 +0.006 C ATOM 29 C LIG 1 -5.366 1.518 0.347 0.00 0.00 +0.006 C ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 30 ATOM 30 C LIG 1 0.785 0.371 0.872 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 1.191 1.639 0.159 0.00 0.00 -0.028 A ATOM 32 C LIG 1 0.351 2.229 -0.796 0.00 0.00 +0.006 A ATOM 33 C LIG 1 0.737 3.397 -1.459 0.00 0.00 +0.013 A ATOM 34 C LIG 1 1.973 4.000 -1.183 0.00 0.00 +0.055 A ATOM 35 C LIG 1 2.808 3.417 -0.221 0.00 0.00 +0.013 A ATOM 36 C LIG 1 2.421 2.250 0.442 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 2.372 5.269 -1.895 0.00 0.00 +0.417 C ATOM 38 F LIG 1 2.120 5.225 -3.233 0.00 0.00 -0.166 F ATOM 39 F LIG 1 3.696 5.566 -1.775 0.00 0.00 -0.166 F ATOM 40 F LIG 1 1.702 6.357 -1.424 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10