REMARK Name = BDB009986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.440 -2.477 -0.812 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.704 -1.626 -0.004 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.604 -1.623 -0.462 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.598 -2.537 -1.497 0.00 0.00 +0.184 A ATOM 5 N LIG 1 1.677 -2.886 -2.209 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.788 -2.264 -1.795 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.890 -1.363 -0.791 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.794 -1.000 -0.097 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -0.643 -3.051 -1.695 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.405 -1.143 0.626 0.00 0.00 +0.070 C ATOM 11 C LIG 1 -4.150 -2.341 -0.203 0.00 0.00 +0.091 A ATOM 12 C LIG 1 -2.972 -2.856 -0.813 0.00 0.00 +0.082 A ATOM 13 C LIG 1 -3.440 -3.914 -1.571 0.00 0.00 +0.145 A ATOM 14 C LIG 1 -2.820 -4.896 -2.485 0.00 0.00 +0.090 C ATOM 15 O LIG 1 -4.774 -4.058 -1.379 0.00 0.00 -0.359 OA ATOM 16 N LIG 1 -5.220 -3.085 -0.520 0.00 0.00 -0.083 NA ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 4.072 -2.577 -2.517 0.00 0.00 +0.375 C ATOM 18 O LIG 1 5.171 -2.096 -2.292 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.926 -3.490 -3.505 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.827 -3.589 -3.874 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.888 -0.061 0.920 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.080 0.544 0.998 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.163 0.632 1.123 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.298 0.912 2.624 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.281 1.956 0.358 0.00 0.00 +0.009 C ATOM 26 C LIG 1 2.902 2.041 -1.150 0.00 0.00 +0.005 C ATOM 27 C LIG 1 2.477 3.500 -0.883 0.00 0.00 +0.001 C ATOM 28 C LIG 1 2.235 3.086 0.584 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.119 -1.040 1.259 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -1.402 0.446 1.202 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.541 1.171 0.007 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.803 2.545 0.030 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -1.927 3.230 1.246 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -1.805 2.508 2.440 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.546 1.135 2.417 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -2.221 4.711 1.275 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -1.860 5.354 0.130 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -3.546 4.970 1.451 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.574 5.356 2.284 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9