REMARK Name = BDB055702 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.186 -0.654 -0.499 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.907 -1.390 -0.002 0.00 0.00 -0.267 N ATOM 3 O LIG 1 0.101 0.527 -0.839 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.791 -2.510 0.884 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.762 -3.522 0.899 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -1.655 -4.611 1.773 0.00 0.00 +0.022 A ATOM 7 C LIG 1 -0.579 -4.695 2.649 0.00 0.00 +0.041 A ATOM 8 CL LIG 1 -0.447 -6.033 3.721 0.00 0.00 -0.084 Cl ATOM 9 C LIG 1 0.388 -3.697 2.663 0.00 0.00 +0.022 A ATOM 10 C LIG 1 0.279 -2.609 1.790 0.00 0.00 +0.025 A ENDBRANCH 2 4 BRANCH 1 15 ATOM 11 C LIG 1 3.914 -1.224 -0.672 0.00 0.00 +0.163 A ATOM 12 C LIG 1 3.979 -2.535 -1.191 0.00 0.00 +0.162 A ATOM 13 C LIG 1 2.796 -3.218 -1.499 0.00 0.00 +0.050 A ATOM 14 C LIG 1 1.556 -2.614 -1.282 0.00 0.00 +0.017 A ATOM 15 C LIG 1 1.491 -1.329 -0.736 0.00 0.00 +0.041 A ATOM 16 C LIG 1 2.669 -0.625 -0.456 0.00 0.00 +0.062 A BRANCH 12 17 ATOM 17 O LIG 1 5.239 -3.053 -1.362 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 5.348 -4.355 -1.919 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 5.120 -0.622 -0.408 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 5.106 0.734 0.039 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 6.557 1.181 0.202 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 6.667 2.572 0.808 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 6.096 4.835 0.475 0.00 0.00 +0.193 C ATOM 24 O LIG 1 5.999 3.510 -0.033 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 1 15 BRANCH 2 25 ATOM 25 C LIG 1 -2.236 -0.787 -0.215 0.00 0.00 +0.119 C BRANCH 25 26 ATOM 26 C LIG 1 -2.591 0.305 0.819 0.00 0.00 +0.025 C ATOM 27 C LIG 1 -3.816 1.162 0.444 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -5.007 0.320 0.912 0.00 0.00 +0.085 C ATOM 29 N LIG 1 -4.473 -0.646 1.880 0.00 0.00 -0.315 NA ATOM 30 H LIG 1 -5.016 -0.628 2.743 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -3.082 -0.270 2.146 0.00 0.00 +0.086 C BRANCH 27 32 ATOM 32 C LIG 1 -3.910 1.620 -1.014 0.00 0.00 +0.040 C BRANCH 32 33 ATOM 33 C LIG 1 -4.989 2.657 -1.225 0.00 0.00 -0.047 A ATOM 34 C LIG 1 -4.757 3.998 -0.887 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.757 4.955 -1.064 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -6.997 4.582 -1.579 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.238 3.252 -1.917 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -6.240 2.293 -1.741 0.00 0.00 +0.003 A ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 25 26 ENDBRANCH 2 25 TORSDOF 12