REMARK Name = BDB040045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.487 0.345 2.719 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.979 1.596 2.270 0.00 0.00 +0.017 A ATOM 3 C LIG 1 3.300 2.364 1.303 0.00 0.00 +0.061 A ATOM 4 C LIG 1 2.101 1.857 0.813 0.00 0.00 -0.006 A ATOM 5 C LIG 1 1.178 2.411 -0.223 0.00 0.00 +0.150 C ATOM 6 N LIG 1 0.116 1.415 -0.304 0.00 0.00 -0.263 N ATOM 7 C LIG 1 0.335 0.366 0.596 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.312 -0.634 0.847 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.600 0.651 1.282 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.258 -0.119 2.226 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.948 1.517 -1.243 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -1.941 0.530 -1.342 0.00 0.00 +0.028 A ATOM 13 C LIG 1 -2.988 0.566 -2.298 0.00 0.00 -0.032 A ATOM 14 C LIG 1 -3.014 1.686 -3.152 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -2.053 2.693 -3.066 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -1.030 2.608 -2.119 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -4.120 -0.618 -2.385 0.00 0.00 +0.080 C ATOM 18 C LIG 1 -3.624 -2.078 -2.165 0.00 0.00 +0.177 C ATOM 19 O LIG 1 -3.595 -2.321 -3.593 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -4.398 -1.141 -3.828 0.00 0.00 +0.177 C BRANCH 17 21 ATOM 21 C LIG 1 -5.327 -0.193 -1.535 0.00 0.00 +0.248 C ATOM 22 F LIG 1 -4.843 0.136 -0.296 0.00 0.00 -0.236 F BRANCH 21 23 ATOM 23 C LIG 1 -6.453 -1.162 -1.377 0.00 0.00 +0.168 A ATOM 24 N LIG 1 -7.139 -1.384 -0.206 0.00 0.00 -0.318 N ATOM 25 C LIG 1 -6.967 -0.733 1.065 0.00 0.00 +0.151 C ATOM 26 C LIG 1 -8.064 -2.344 -0.484 0.00 0.00 +0.224 A ATOM 27 N LIG 1 -7.996 -2.666 -1.753 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.991 -1.921 -2.313 0.00 0.00 -0.132 NA ENDBRANCH 21 23 ENDBRANCH 17 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 29 ATOM 29 C LIG 1 3.845 3.681 0.812 0.00 0.00 +0.418 C ATOM 30 F LIG 1 3.991 3.707 -0.542 0.00 0.00 -0.166 F ATOM 31 F LIG 1 3.020 4.721 1.114 0.00 0.00 -0.166 F ATOM 32 F LIG 1 5.061 4.001 1.330 0.00 0.00 -0.166 F ENDBRANCH 3 29 BRANCH 1 33 ATOM 33 C LIG 1 4.260 -0.471 3.740 0.00 0.00 +0.119 C BRANCH 33 36 ATOM 34 C LIG 1 5.830 -1.856 1.248 0.00 0.00 +0.109 C ATOM 35 C LIG 1 6.294 -0.912 2.405 0.00 0.00 +0.125 C ATOM 36 N LIG 1 5.261 -1.445 3.294 0.00 0.00 -0.292 NA ATOM 37 C LIG 1 4.801 -2.407 2.291 0.00 0.00 +0.125 C BRANCH 34 39 ATOM 38 C LIG 1 5.959 -0.468 -0.792 0.00 0.00 +0.007 C ATOM 39 C LIG 1 5.202 -1.145 0.084 0.00 0.00 +0.002 C ENDBRANCH 34 39 BRANCH 34 40 ATOM 40 O LIG 1 6.832 -2.820 0.820 0.00 0.00 -0.382 OA ATOM 41 H LIG 1 6.365 -3.398 0.192 0.00 0.00 +0.211 HD ENDBRANCH 34 40 ENDBRANCH 33 36 ENDBRANCH 1 33 TORSDOF 9