REMARK Name = BDB063196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.441 -0.474 -0.835 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.197 -1.170 0.182 0.00 0.00 +0.047 A ATOM 3 C LIG 1 -1.555 -0.936 0.443 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.318 -0.019 -0.302 0.00 0.00 +0.030 A ATOM 5 C LIG 1 -1.645 0.634 -1.348 0.00 0.00 +0.027 A ATOM 6 C LIG 1 -0.288 0.407 -1.619 0.00 0.00 +0.047 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.655 0.198 -0.035 0.00 0.00 -0.323 N ATOM 8 C LIG 1 -4.493 1.214 -0.708 0.00 0.00 +0.089 C ATOM 9 C LIG 1 -5.554 1.584 0.361 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -5.063 2.733 1.248 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -5.728 0.293 1.167 0.00 0.00 +0.140 C ATOM 12 C LIG 1 -4.312 -0.312 1.179 0.00 0.00 +0.137 C BRANCH 8 13 ATOM 13 C LIG 1 -5.092 0.601 -1.981 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 C LIG 1 -5.907 1.606 -2.749 0.00 0.00 +0.306 C ATOM 15 O LIG 1 -5.851 2.817 -2.607 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 O LIG 1 -6.711 1.026 -3.672 0.00 0.00 -0.481 OA ATOM 17 H LIG 1 -6.638 0.052 -3.689 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 BRANCH 11 18 ATOM 18 O LIG 1 -6.677 -0.527 0.473 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 -7.169 -1.617 1.250 0.00 0.00 +0.162 C BRANCH 19 20 ATOM 20 C LIG 1 -8.413 -2.186 0.571 0.00 0.00 +0.056 C BRANCH 20 21 ATOM 21 C LIG 1 -9.690 -1.419 0.925 0.00 0.00 +0.161 C BRANCH 21 22 ATOM 22 O LIG 1 -9.595 -0.011 0.743 0.00 0.00 -0.383 OA ATOM 23 C LIG 1 -9.650 0.388 -0.620 0.00 0.00 +0.193 C ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 11 18 ENDBRANCH 4 7 BRANCH 1 24 ATOM 24 O LIG 1 1.749 -0.679 -1.168 0.00 0.00 -0.488 OA BRANCH 24 29 ATOM 25 N LIG 1 5.517 0.351 -0.077 0.00 0.00 -0.327 N ATOM 26 C LIG 1 5.085 -0.940 0.473 0.00 0.00 +0.112 C ATOM 27 C LIG 1 3.824 -1.441 -0.235 0.00 0.00 +0.044 C ATOM 28 C LIG 1 3.404 -2.811 0.300 0.00 0.00 +0.013 C ATOM 29 C LIG 1 2.681 -0.418 -0.097 0.00 0.00 +0.179 C ATOM 30 C LIG 1 3.173 1.032 -0.202 0.00 0.00 +0.064 C ATOM 31 C LIG 1 4.547 1.128 -0.856 0.00 0.00 +0.109 C BRANCH 25 34 ATOM 32 C LIG 1 9.159 0.406 0.762 0.00 0.00 +0.122 A ATOM 33 C LIG 1 7.779 0.151 0.803 0.00 0.00 +0.071 A ATOM 34 C LIG 1 6.884 0.622 -0.178 0.00 0.00 +0.069 A ATOM 35 C LIG 1 7.461 1.382 -1.214 0.00 0.00 +0.145 A ATOM 36 F LIG 1 6.710 1.864 -2.217 0.00 0.00 -0.204 F ATOM 37 C LIG 1 8.832 1.640 -1.275 0.00 0.00 +0.044 A ATOM 38 C LIG 1 9.684 1.150 -0.289 0.00 0.00 +0.048 A BRANCH 32 39 ATOM 39 O LIG 1 9.863 -0.138 1.800 0.00 0.00 -0.492 OA BRANCH 39 41 ATOM 40 C LIG 1 12.104 -0.821 1.173 0.00 0.00 +0.048 C ATOM 41 C LIG 1 11.248 0.175 1.936 0.00 0.00 +0.225 C ENDBRANCH 39 41 ENDBRANCH 32 39 ENDBRANCH 25 34 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 14