REMARK Name = BDB025080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.568 -1.010 0.244 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.566 -0.563 1.126 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.077 0.130 2.325 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.621 1.523 1.962 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.059 0.209 3.459 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.780 0.851 2.965 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.262 0.092 1.778 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.872 0.079 1.516 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.129 0.729 2.190 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.250 0.455 1.551 0.00 0.00 +0.115 A ATOM 11 N LIG 1 -1.014 -0.458 0.535 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.351 -0.664 0.467 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.176 -1.421 -0.362 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.557 -1.384 -0.113 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.136 -0.611 0.907 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.752 -1.103 0.566 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -2.028 -1.082 -0.308 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.050 -2.617 -0.205 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.180 -3.210 -1.048 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.106 -2.736 -2.503 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.087 -1.206 -2.602 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.958 -0.604 -1.767 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.242 -3.318 -3.311 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.130 -4.116 -4.226 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -5.457 -2.886 -2.926 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -6.075 -3.351 -3.529 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.189 -1.651 -1.929 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.152 -1.263 -1.027 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.585 1.047 1.914 0.00 0.00 +0.113 C BRANCH 29 30 ATOM 30 C LIG 1 -3.215 1.920 0.841 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -2.583 3.089 0.372 0.00 0.00 +0.159 A ATOM 32 C LIG 1 -3.203 3.847 -0.629 0.00 0.00 +0.165 A ATOM 33 F LIG 1 -2.651 4.978 -1.092 0.00 0.00 -0.202 F ATOM 34 C LIG 1 -4.431 3.465 -1.166 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.069 2.323 -0.694 0.00 0.00 +0.003 A ATOM 36 C LIG 1 -4.470 1.561 0.308 0.00 0.00 +0.008 A BRANCH 31 37 ATOM 37 O LIG 1 -1.408 3.423 0.989 0.00 0.00 -0.492 OA ATOM 38 C LIG 1 -0.491 4.210 0.240 0.00 0.00 +0.277 C ENDBRANCH 31 37 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7