REMARK Name = BDB039223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.775 1.755 0.371 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.885 0.718 0.149 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.445 0.954 0.173 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.594 -0.293 0.135 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.175 -1.579 0.027 0.00 0.00 -0.039 A ATOM 6 C LIG 1 2.376 -2.729 0.014 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.984 -2.651 0.083 0.00 0.00 +0.028 A ATOM 8 C LIG 1 0.412 -1.378 0.175 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.890 -0.926 0.268 0.00 0.00 -0.309 N ATOM 10 C LIG 1 -0.853 0.452 0.307 0.00 0.00 +0.199 A ATOM 11 N LIG 1 0.382 0.903 0.273 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.678 -1.722 -0.013 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.183 -0.217 0.196 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.349 -0.465 -0.555 0.00 0.00 +0.116 C ATOM 15 O LIG 1 6.981 1.679 0.165 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -2.000 1.185 0.363 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -2.323 1.964 -0.837 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -1.370 3.135 -1.010 0.00 0.00 +0.033 C ATOM 19 C LIG 1 -1.063 3.904 0.289 0.00 0.00 +0.101 C ATOM 20 C LIG 1 -1.235 3.164 1.629 0.00 0.00 +0.033 C ATOM 21 C LIG 1 -2.191 1.983 1.580 0.00 0.00 +0.109 C BRANCH 19 22 ATOM 22 C LIG 1 0.355 4.433 0.208 0.00 0.00 +0.308 C ATOM 23 O LIG 1 0.627 5.624 0.170 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 1.303 3.469 0.174 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 0.938 2.548 0.217 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 27 ATOM 26 C LIG 1 6.032 3.979 1.070 0.00 0.00 +0.282 C ATOM 27 O LIG 1 5.160 2.872 0.845 0.00 0.00 -0.454 OA ENDBRANCH 1 27 BRANCH 9 28 ATOM 28 C LIG 1 -2.111 -1.734 0.298 0.00 0.00 +0.092 C ATOM 29 C LIG 1 -2.146 -2.677 1.506 0.00 0.00 +0.031 C BRANCH 28 30 ATOM 30 C LIG 1 -2.335 -2.449 -1.049 0.00 0.00 +0.060 C BRANCH 30 31 ATOM 31 C LIG 1 -3.734 -2.998 -1.214 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -3.978 -4.375 -1.097 0.00 0.00 +0.045 A ATOM 33 C LIG 1 -5.272 -4.867 -1.242 0.00 0.00 +0.159 A ATOM 34 F LIG 1 -5.489 -6.184 -1.124 0.00 0.00 -0.202 F ATOM 35 C LIG 1 -6.329 -4.004 -1.505 0.00 0.00 +0.158 A ATOM 36 F LIG 1 -7.573 -4.482 -1.644 0.00 0.00 -0.202 F ATOM 37 C LIG 1 -6.105 -2.637 -1.626 0.00 0.00 +0.041 A ATOM 38 C LIG 1 -4.810 -2.134 -1.481 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 9 28 TORSDOF 7