REMARK Name = BDB007130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.318 -2.521 -0.299 0.00 0.00 +0.046 C ATOM 2 C LIG 1 1.243 -1.531 0.322 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.869 -0.372 1.071 0.00 0.00 +0.004 A ATOM 4 C LIG 1 2.042 0.272 1.471 0.00 0.00 +0.050 A ATOM 5 C LIG 1 2.014 1.448 2.242 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.771 1.976 2.604 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.415 1.361 2.203 0.00 0.00 +0.037 A ATOM 8 N LIG 1 3.101 -0.466 0.969 0.00 0.00 -0.339 N ATOM 9 C LIG 1 -0.376 0.179 1.449 0.00 0.00 +0.023 A ATOM 10 C LIG 1 2.629 -1.572 0.287 0.00 0.00 +0.020 A ATOM 11 C LIG 1 3.523 -2.575 -0.360 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -1.705 1.976 2.620 0.00 0.00 +0.245 C ATOM 13 N LIG 1 -2.773 1.778 1.774 0.00 0.00 -0.305 N ATOM 14 H LIG 1 -2.619 1.376 0.860 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -1.770 2.639 3.649 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 -4.080 2.358 2.033 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -4.102 3.850 1.686 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 -5.130 1.543 1.298 0.00 0.00 -0.027 A ATOM 19 C LIG 1 -5.453 1.762 -0.046 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -6.403 0.966 -0.700 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.057 -0.086 -0.040 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -6.712 -0.309 1.305 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.765 0.486 1.960 0.00 0.00 +0.006 A BRANCH 21 24 ATOM 24 C LIG 1 -8.103 -0.980 -0.729 0.00 0.00 -0.013 C ATOM 25 C LIG 1 -9.441 -0.904 0.038 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -7.605 -2.441 -0.741 0.00 0.00 +0.015 C ATOM 27 C LIG 1 -8.396 -0.583 -2.194 0.00 0.00 +0.015 C ENDBRANCH 21 24 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 28 ATOM 28 C LIG 1 4.513 -0.141 1.182 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 5.170 0.438 -0.052 0.00 0.00 -0.024 A ATOM 30 C LIG 1 6.330 -0.164 -0.579 0.00 0.00 +0.052 A ATOM 31 C LIG 1 6.969 0.361 -1.709 0.00 0.00 +0.140 A ATOM 32 C LIG 1 6.434 1.512 -2.311 0.00 0.00 +0.083 A ATOM 33 CL LIG 1 7.165 2.220 -3.710 0.00 0.00 -0.080 Cl ATOM 34 C LIG 1 5.291 2.123 -1.793 0.00 0.00 +0.024 A ATOM 35 C LIG 1 4.664 1.592 -0.667 0.00 0.00 +0.007 A BRANCH 31 36 ATOM 36 O LIG 1 8.095 -0.162 -2.289 0.00 0.00 -0.476 OA BRANCH 36 37 ATOM 37 C LIG 1 8.708 -1.315 -1.724 0.00 0.00 +0.278 C ATOM 38 C LIG 1 9.691 -1.861 -2.756 0.00 0.00 +0.064 C BRANCH 37 39 ATOM 39 C LIG 1 9.462 -1.039 -0.426 0.00 0.00 +0.346 C ATOM 40 O LIG 1 9.316 -1.653 0.621 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 10.340 -0.019 -0.503 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 10.724 0.054 0.394 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 31 36 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 10