REMARK Name = BDB052383 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.884 -0.136 -2.574 0.00 0.00 -0.024 A ATOM 2 C LIG 1 1.777 -1.170 -2.248 0.00 0.00 +0.051 A ATOM 3 C LIG 1 2.106 -2.154 -3.184 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.589 -2.088 -4.474 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.699 -1.072 -4.816 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.342 -0.109 -3.870 0.00 0.00 +0.006 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.451 0.924 -1.570 0.00 0.00 +0.107 C ATOM 8 C LIG 1 1.469 1.223 -0.461 0.00 0.00 +0.033 C BRANCH 7 10 ATOM 9 C LIG 1 -1.788 1.667 -0.859 0.00 0.00 +0.409 C ATOM 10 N LIG 1 -0.866 0.635 -0.981 0.00 0.00 -0.250 N ATOM 11 O LIG 1 -1.551 2.825 -1.191 0.00 0.00 -0.226 OA BRANCH 9 12 ATOM 12 O LIG 1 -2.994 1.235 -0.311 0.00 0.00 -0.411 OA BRANCH 12 15 ATOM 13 C LIG 1 -5.244 3.765 1.125 0.00 0.00 +0.124 A ATOM 14 C LIG 1 -4.230 2.813 1.010 0.00 0.00 +0.092 A ATOM 15 C LIG 1 -3.976 2.224 -0.227 0.00 0.00 +0.137 A ATOM 16 C LIG 1 -4.736 2.537 -1.350 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -5.745 3.490 -1.236 0.00 0.00 +0.007 A ATOM 18 C LIG 1 -5.998 4.105 -0.003 0.00 0.00 +0.046 A BRANCH 13 20 ATOM 19 C LIG 1 -6.406 5.273 2.550 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -5.404 4.278 2.384 0.00 0.00 -0.495 OA ENDBRANCH 13 20 ENDBRANCH 12 15 ENDBRANCH 9 12 BRANCH 10 21 ATOM 21 C LIG 1 -1.173 -0.719 -0.506 0.00 0.00 +0.232 C BRANCH 21 22 ATOM 22 C LIG 1 -1.899 -1.533 -1.566 0.00 0.00 +0.322 C ATOM 23 O LIG 1 -2.619 -1.114 -2.460 0.00 0.00 -0.249 OA BRANCH 22 24 ATOM 24 O LIG 1 -1.722 -2.863 -1.407 0.00 0.00 -0.480 OA ATOM 25 H LIG 1 -2.234 -3.250 -2.148 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 7 10 ENDBRANCH 1 7 BRANCH 3 26 ATOM 26 O LIG 1 2.967 -3.186 -2.921 0.00 0.00 -0.486 OA BRANCH 26 27 ATOM 27 C LIG 1 2.691 -3.882 -1.694 0.00 0.00 +0.287 C BRANCH 27 28 ATOM 28 C LIG 1 3.566 -3.449 -0.572 0.00 0.00 +0.117 A ATOM 29 N LIG 1 3.041 -2.938 0.599 0.00 0.00 -0.211 NA ATOM 30 C LIG 1 4.102 -2.653 1.332 0.00 0.00 +0.227 A ATOM 31 O LIG 1 5.294 -2.951 0.725 0.00 0.00 -0.443 OA ATOM 32 C LIG 1 4.938 -3.457 -0.487 0.00 0.00 +0.224 A BRANCH 30 33 ATOM 33 C LIG 1 4.166 -2.061 2.666 0.00 0.00 +0.037 A ATOM 34 C LIG 1 2.982 -1.647 3.296 0.00 0.00 +0.014 A ATOM 35 C LIG 1 3.010 -1.075 4.571 0.00 0.00 +0.021 A ATOM 36 C LIG 1 4.226 -0.910 5.228 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 4.265 -0.204 6.795 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 5.413 -1.317 4.622 0.00 0.00 +0.021 A ATOM 39 C LIG 1 5.383 -1.889 3.345 0.00 0.00 +0.014 A ENDBRANCH 30 33 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 12