REMARK Name = BDB008795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.005 -2.125 0.377 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.935 -1.369 -0.066 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.182 -1.763 0.644 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.277 -2.799 1.438 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.491 -3.520 2.269 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.776 -3.120 2.231 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.314 -2.124 1.499 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.524 -1.392 0.689 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.611 -3.009 1.272 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 -6.606 -0.704 -1.196 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -5.411 -1.445 -0.729 0.00 0.00 +0.061 A ATOM 12 N LIG 1 -5.473 -2.763 -0.528 0.00 0.00 -0.176 NA ATOM 13 N LIG 1 -4.243 -3.091 -0.081 0.00 0.00 -0.264 N ATOM 14 C LIG 1 -3.977 -4.469 0.269 0.00 0.00 +0.173 C ATOM 15 C LIG 1 -3.371 -2.026 -0.044 0.00 0.00 +0.104 A ATOM 16 C LIG 1 -4.125 -0.938 -0.439 0.00 0.00 +0.055 A ENDBRANCH 1 15 BRANCH 6 17 ATOM 17 C LIG 1 2.696 -3.894 3.137 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.893 -3.705 3.274 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 2.014 -4.861 3.813 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 1.061 -4.842 3.563 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 2.050 -0.342 -0.051 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.406 0.434 -0.149 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.418 0.103 0.255 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.404 0.997 1.497 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.972 0.820 -0.986 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.359 1.522 -0.933 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.811 2.516 -1.979 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.399 2.191 -1.447 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -0.938 -0.448 -1.195 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 C LIG 1 -0.929 1.016 -0.809 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -1.330 1.493 0.448 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -1.294 2.860 0.738 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.863 3.786 -0.221 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.489 3.317 -1.486 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -0.524 1.951 -1.776 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -0.845 5.264 0.087 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -0.642 5.532 1.407 0.00 0.00 -0.166 F ATOM 38 F LIG 1 0.133 5.934 -0.583 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.015 5.875 -0.246 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9