REMARK Name = BDB045834 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.198 0.681 -0.442 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -2.901 1.792 0.043 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -4.305 1.862 -0.082 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -5.286 2.831 0.304 0.00 0.00 -0.011 A ATOM 5 C LIG 1 -6.511 2.340 -0.103 0.00 0.00 +0.091 A ATOM 6 N LIG 1 -6.317 1.111 -0.684 0.00 0.00 -0.342 N ATOM 7 C LIG 1 -4.972 0.804 -0.702 0.00 0.00 +0.050 A ATOM 8 C LIG 1 -4.285 -0.314 -1.198 0.00 0.00 +0.030 A ATOM 9 C LIG 1 -2.891 -0.356 -1.060 0.00 0.00 +0.048 A ENDROOT BRANCH 1 10 ATOM 10 O LIG 1 -0.845 0.754 -0.255 0.00 0.00 -0.489 OA BRANCH 10 11 ATOM 11 C LIG 1 -0.039 -0.388 -0.563 0.00 0.00 +0.270 C BRANCH 11 12 ATOM 12 C LIG 1 0.421 -0.370 -2.023 0.00 0.00 +0.270 C BRANCH 12 13 ATOM 13 O LIG 1 1.354 0.686 -2.272 0.00 0.00 -0.488 OA BRANCH 13 16 ATOM 14 C LIG 1 4.642 -0.781 -1.323 0.00 0.00 +0.124 A ATOM 15 C LIG 1 3.256 -0.691 -1.516 0.00 0.00 +0.091 A ATOM 16 C LIG 1 2.682 0.470 -2.034 0.00 0.00 +0.124 A ATOM 17 C LIG 1 3.506 1.551 -2.348 0.00 0.00 +0.046 A ATOM 18 C LIG 1 4.884 1.476 -2.147 0.00 0.00 +0.007 A ATOM 19 C LIG 1 5.453 0.310 -1.632 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 5.064 -1.974 -0.803 0.00 0.00 -0.487 OA BRANCH 20 21 ATOM 21 C LIG 1 6.461 -2.279 -0.854 0.00 0.00 +0.264 C BRANCH 21 25 ATOM 22 C LIG 1 8.740 -0.864 2.549 0.00 0.00 +0.120 A ATOM 23 C LIG 1 7.385 -1.169 2.687 0.00 0.00 +0.046 A ATOM 24 C LIG 1 6.639 -1.619 1.595 0.00 0.00 +0.010 A ATOM 25 C LIG 1 7.237 -1.763 0.337 0.00 0.00 -0.010 A ATOM 26 C LIG 1 8.603 -1.472 0.207 0.00 0.00 +0.010 A ATOM 27 C LIG 1 9.348 -1.020 1.304 0.00 0.00 +0.046 A BRANCH 22 29 ATOM 28 C LIG 1 10.726 -0.092 3.601 0.00 0.00 +0.277 C ATOM 29 O LIG 1 9.350 -0.434 3.695 0.00 0.00 -0.495 OA ENDBRANCH 22 29 ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 1 10 BRANCH 6 30 ATOM 30 C LIG 1 -7.390 0.291 -1.242 0.00 0.00 +0.157 C BRANCH 30 31 ATOM 31 C LIG 1 -7.672 -0.958 -0.441 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -7.907 -2.171 -1.108 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -8.202 -3.333 -0.392 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -8.275 -3.296 0.999 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.060 -2.097 1.674 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.767 -0.934 0.959 0.00 0.00 +0.005 A ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 4 37 ATOM 37 C LIG 1 -5.033 4.128 1.002 0.00 0.00 +0.157 C BRANCH 37 38 ATOM 38 C LIG 1 -4.983 3.983 2.505 0.00 0.00 +0.309 C ATOM 39 O LIG 1 -5.441 3.091 3.200 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -4.379 5.041 3.093 0.00 0.00 -0.480 OA ATOM 41 H LIG 1 -4.420 4.824 4.048 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 4 37 TORSDOF 14