REMARK Name = BDB031398 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.425 0.644 -0.792 0.00 0.00 +0.120 C ATOM 2 N LIG 1 1.112 -0.639 -1.114 0.00 0.00 -0.276 N ATOM 3 C LIG 1 0.232 -1.699 -1.221 0.00 0.00 +0.248 C ATOM 4 O LIG 1 0.464 -2.841 -1.568 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.071 -1.223 -0.760 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.234 -1.955 -0.572 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.357 -1.312 -0.022 0.00 0.00 -0.013 A ATOM 8 C LIG 1 -3.235 0.053 0.332 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -2.045 0.757 0.129 0.00 0.00 +0.130 A ATOM 10 F LIG 1 -1.980 2.042 0.496 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.958 0.125 -0.436 0.00 0.00 +0.031 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.112 1.387 0.368 0.00 0.00 -0.017 A ATOM 13 C LIG 1 1.887 2.546 0.172 0.00 0.00 +0.007 A ATOM 14 C LIG 1 2.518 3.189 1.243 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.398 2.677 2.530 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.190 3.459 3.841 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 1.654 1.526 2.757 0.00 0.00 +0.020 A ATOM 18 C LIG 1 1.023 0.886 1.686 0.00 0.00 +0.007 A ENDBRANCH 1 12 BRANCH 1 21 ATOM 19 C LIG 1 0.023 3.971 -2.952 0.00 0.00 +0.010 C ATOM 20 C LIG 1 -0.479 2.762 -2.236 0.00 0.00 +0.023 C ATOM 21 C LIG 1 0.353 1.490 -2.126 0.00 0.00 +0.099 C ATOM 22 C LIG 1 -0.882 1.546 -3.022 0.00 0.00 +0.044 C BRANCH 21 23 ATOM 23 O LIG 1 1.584 1.510 -2.899 0.00 0.00 -0.385 OA ATOM 24 H LIG 1 1.634 0.718 -3.464 0.00 0.00 +0.210 HD ENDBRANCH 21 23 ENDBRANCH 1 21 BRANCH 7 25 ATOM 25 C LIG 1 -4.666 -2.065 0.214 0.00 0.00 +0.085 C ATOM 26 C LIG 1 -4.972 -2.165 1.713 0.00 0.00 +0.046 C ATOM 27 C LIG 1 -5.830 -1.405 -0.536 0.00 0.00 +0.046 C BRANCH 25 28 ATOM 28 O LIG 1 -4.547 -3.400 -0.288 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 -5.383 -3.863 -0.111 0.00 0.00 +0.211 HD ENDBRANCH 25 28 ENDBRANCH 7 25 BRANCH 2 30 ATOM 30 C LIG 1 2.555 -0.811 -1.231 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 3.237 -1.200 0.065 0.00 0.00 -0.030 A ATOM 32 C LIG 1 2.954 -2.420 0.696 0.00 0.00 +0.006 A ATOM 33 C LIG 1 3.580 -2.764 1.897 0.00 0.00 +0.019 A ATOM 34 C LIG 1 4.506 -1.895 2.481 0.00 0.00 +0.052 A ATOM 35 C LIG 1 4.809 -0.685 1.852 0.00 0.00 +0.019 A ATOM 36 C LIG 1 4.184 -0.344 0.649 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 5.142 -2.244 3.717 0.00 0.00 +0.099 C ATOM 38 N LIG 1 5.655 -2.527 4.719 0.00 0.00 -0.191 NA ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 8