REMARK Name = BDB008815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.435 -2.132 0.318 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -1.130 -1.922 -0.121 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.702 -2.497 -1.308 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.607 -2.218 -1.561 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.010 -1.447 -0.570 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -1.476 -3.240 -2.111 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.728 -3.351 -1.655 0.00 0.00 +0.242 A ATOM 8 N LIG 1 -0.041 -1.187 0.299 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -3.227 -2.841 -0.504 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.354 -0.885 -0.459 0.00 0.00 +0.018 A ATOM 11 C LIG 1 3.197 -1.221 0.603 0.00 0.00 +0.012 A ATOM 12 C LIG 1 4.471 -0.649 0.709 0.00 0.00 +0.005 A ATOM 13 C LIG 1 4.943 0.267 -0.246 0.00 0.00 -0.042 A ATOM 14 C LIG 1 4.089 0.571 -1.324 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.817 -0.000 -1.433 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 C LIG 1 6.334 0.919 -0.159 0.00 0.00 -0.013 C ATOM 17 C LIG 1 6.185 2.456 -0.114 0.00 0.00 +0.015 C ATOM 18 C LIG 1 7.141 0.504 1.093 0.00 0.00 +0.015 C ATOM 19 C LIG 1 7.170 0.525 -1.395 0.00 0.00 +0.015 C ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.906 -1.648 1.531 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -2.239 -1.869 2.264 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.713 -3.351 1.947 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -4.282 -1.885 1.994 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -5.347 -0.968 1.383 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -5.419 -0.597 -0.128 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -5.940 0.785 0.317 0.00 0.00 +0.001 C ATOM 27 C LIG 1 -5.188 0.557 1.645 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 28 ATOM 28 C LIG 1 -3.674 -4.141 -2.521 0.00 0.00 +0.375 C ATOM 29 O LIG 1 -3.420 -4.687 -3.582 0.00 0.00 -0.242 OA BRANCH 28 30 ATOM 30 O LIG 1 -4.929 -4.218 -2.016 0.00 0.00 -0.475 OA ATOM 31 H LIG 1 -5.412 -4.748 -2.683 0.00 0.00 +0.296 HD ENDBRANCH 28 30 ENDBRANCH 7 28 BRANCH 8 32 ATOM 32 C LIG 1 -0.007 -0.207 1.376 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.124 1.208 0.864 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.960 2.092 0.963 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.856 3.402 0.488 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.334 3.856 -0.098 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.421 2.976 -0.188 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.317 1.667 0.286 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.461 5.275 -0.597 0.00 0.00 +0.417 C ATOM 40 F LIG 1 0.739 5.891 -0.789 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -1.116 5.361 -1.788 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -1.152 6.067 0.268 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 10