REMARK Name = BDB025111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.791 0.500 -0.849 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.549 1.022 -1.251 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.561 2.380 -1.835 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.194 2.383 -3.236 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.184 3.055 -1.938 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.331 2.718 -0.735 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.166 1.226 -0.710 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.931 0.614 -0.411 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.270 1.197 -0.125 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.147 0.221 0.058 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.512 -1.010 -0.052 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.815 -0.765 -0.388 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.900 -1.601 -0.675 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.126 -0.988 -0.965 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.285 0.404 -0.966 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.866 1.040 -1.100 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.035 -2.367 0.117 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.980 -2.603 1.307 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.316 -4.090 1.485 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.816 -4.720 0.177 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.927 -4.429 -1.034 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.611 -2.943 -1.184 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -1.142 -4.844 2.074 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.405 -5.628 1.502 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -0.946 -4.546 3.373 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -0.173 -5.091 3.636 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.969 -1.126 0.372 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.712 -0.628 -0.087 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.606 0.441 0.382 0.00 0.00 +0.211 C BRANCH 29 30 ATOM 30 C LIG 1 -3.101 1.878 0.337 0.00 0.00 -0.006 A ATOM 31 C LIG 1 -3.951 2.382 1.323 0.00 0.00 -0.011 A ATOM 32 C LIG 1 -4.464 1.734 2.560 0.00 0.00 +0.196 C ATOM 33 O LIG 1 -5.454 2.648 3.081 0.00 0.00 -0.371 OA ATOM 34 C LIG 1 -5.286 3.943 2.462 0.00 0.00 +0.195 C ATOM 35 C LIG 1 -4.446 3.680 1.268 0.00 0.00 -0.016 A ATOM 36 C LIG 1 -4.127 4.533 0.226 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -3.298 4.053 -0.785 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.798 2.741 -0.735 0.00 0.00 +0.007 A ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -3.377 -0.328 -0.540 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -3.750 0.296 -1.187 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 7