REMARK Name = BDB052695 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.320 0.371 1.033 0.00 0.00 +0.040 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -4.493 -0.638 0.106 0.00 0.00 +0.124 A ATOM 3 C LIG 1 -3.598 0.447 0.186 0.00 0.00 -0.001 A ATOM 4 C LIG 1 -3.896 1.625 -0.523 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -5.048 1.721 -1.303 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -5.938 0.645 -1.396 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -5.645 -0.530 -0.683 0.00 0.00 +0.054 A BRANCH 6 8 ATOM 8 C LIG 1 -7.143 0.740 -2.234 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -8.445 0.837 -1.705 0.00 0.00 +0.049 A ATOM 10 CL LIG 1 -8.742 0.880 0.003 0.00 0.00 -0.083 Cl ATOM 11 C LIG 1 -9.558 0.918 -2.551 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -9.391 0.906 -3.935 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -8.113 0.815 -4.478 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -7.001 0.733 -3.636 0.00 0.00 +0.010 A ENDBRANCH 6 8 BRANCH 2 16 ATOM 15 C LIG 1 -5.076 -2.841 0.831 0.00 0.00 +0.277 C ATOM 16 O LIG 1 -4.157 -1.756 0.825 0.00 0.00 -0.495 OA ENDBRANCH 2 16 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.072 0.661 0.160 0.00 0.00 +0.044 C BRANCH 17 18 ATOM 18 C LIG 1 0.157 -0.126 0.561 0.00 0.00 -0.047 A ATOM 19 C LIG 1 1.244 0.503 1.178 0.00 0.00 +0.007 A ATOM 20 C LIG 1 2.383 -0.226 1.540 0.00 0.00 +0.046 A ATOM 21 C LIG 1 2.451 -1.596 1.289 0.00 0.00 +0.121 A ATOM 22 C LIG 1 1.367 -2.227 0.674 0.00 0.00 +0.046 A ATOM 23 C LIG 1 0.229 -1.502 0.312 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 O LIG 1 3.498 -2.426 1.577 0.00 0.00 -0.489 OA BRANCH 24 25 ATOM 25 C LIG 1 4.649 -1.873 2.215 0.00 0.00 +0.270 C BRANCH 25 26 ATOM 26 C LIG 1 5.617 -1.274 1.197 0.00 0.00 +0.270 C BRANCH 26 27 ATOM 27 O LIG 1 6.729 -0.710 1.907 0.00 0.00 -0.486 OA BRANCH 27 28 ATOM 28 C LIG 1 7.614 -0.130 1.031 0.00 0.00 +0.157 A ATOM 29 C LIG 1 7.492 1.223 0.693 0.00 0.00 +0.084 A ATOM 30 CL LIG 1 6.213 2.200 1.327 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 8.415 1.822 -0.172 0.00 0.00 +0.027 A ATOM 32 C LIG 1 9.487 1.084 -0.690 0.00 0.00 -0.047 A ATOM 33 C LIG 1 10.461 1.713 -1.644 0.00 0.00 +0.044 C ATOM 34 C LIG 1 9.615 -0.266 -0.339 0.00 0.00 +0.027 A ATOM 35 C LIG 1 8.694 -0.866 0.528 0.00 0.00 +0.084 A ATOM 36 CL LIG 1 8.935 -2.522 0.960 0.00 0.00 -0.080 Cl ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 C LIG 1 -2.460 1.322 2.250 0.00 0.00 +0.086 C BRANCH 37 38 ATOM 38 N LIG 1 -1.329 1.285 3.174 0.00 0.00 -0.329 NA ATOM 39 H LIG 1 -1.111 0.315 3.407 0.00 0.00 +0.118 HD ATOM 40 H LIG 1 -1.591 1.738 4.049 0.00 0.00 +0.118 HD ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 12