REMARK Name = BDB025222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.689 -0.281 2.661 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.103 0.306 1.526 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.827 1.446 0.926 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.110 0.985 0.214 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.008 2.283 -0.070 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.569 2.401 0.384 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.010 1.010 0.459 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.713 0.697 0.004 0.00 0.00 +0.095 A ATOM 9 N LIG 1 -0.229 1.522 -0.549 0.00 0.00 -0.224 NA ATOM 10 C LIG 1 -1.294 0.777 -0.800 0.00 0.00 +0.183 A ATOM 11 N LIG 1 -1.039 -0.542 -0.459 0.00 0.00 -0.318 N ATOM 12 C LIG 1 0.232 -0.601 0.090 0.00 0.00 +0.070 A ATOM 13 C LIG 1 0.993 -1.637 0.638 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.275 -1.317 1.103 0.00 0.00 +0.026 A ATOM 15 C LIG 1 2.792 -0.015 1.039 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.817 -0.001 3.062 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.912 -1.707 -0.612 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.989 -1.778 0.483 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.812 -3.077 0.410 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -4.072 -3.565 -1.022 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -3.875 -2.474 -2.066 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -2.450 -1.924 -2.041 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.131 -4.184 1.198 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.927 -4.258 1.391 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.993 -5.125 1.645 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -4.926 -4.957 1.415 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 4.449 -1.698 4.521 0.00 0.00 +0.282 C ATOM 28 O LIG 1 3.878 -1.144 3.336 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.533 1.344 -1.321 0.00 0.00 +0.228 C ATOM 30 O LIG 1 -3.617 0.760 -1.275 0.00 0.00 -0.283 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.534 2.705 -1.941 0.00 0.00 +0.025 A ATOM 32 C LIG 1 -1.432 3.217 -2.639 0.00 0.00 +0.012 A ATOM 33 C LIG 1 -1.496 4.484 -3.224 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -2.662 5.242 -3.128 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.769 4.735 -2.451 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.709 3.470 -1.864 0.00 0.00 +0.012 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6