REMARK Name = BDB023740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.633 -0.459 -1.316 0.00 0.00 +0.000 C ATOM 2 N LIG 1 0.303 -0.080 -1.323 0.00 0.00 +0.000 N ATOM 3 C LIG 1 -0.108 1.253 -1.768 0.00 0.00 +0.000 C ATOM 4 C LIG 1 -1.600 1.127 -2.051 0.00 0.00 +0.000 C ATOM 5 C LIG 1 -2.060 0.035 -1.082 0.00 0.00 +0.000 C ATOM 6 C LIG 1 -0.862 -0.922 -1.082 0.00 0.00 +0.000 C ATOM 7 O LIG 1 2.514 0.377 -1.543 0.00 0.00 +0.000 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 0.223 2.249 -0.661 0.00 0.00 +0.000 C ATOM 9 N LIG 1 1.460 2.829 -0.583 0.00 0.00 +0.500 N ATOM 10 H LIG 1 2.221 2.185 -0.803 0.00 0.00 +0.000 HD ATOM 11 C LIG 1 1.504 3.492 0.699 0.00 0.00 +0.000 C ATOM 12 C LIG 1 1.815 4.976 0.509 0.00 0.00 +0.000 C ATOM 13 O LIG 1 0.142 3.408 1.190 0.00 0.00 +0.000 OA ATOM 14 N LIG 1 -0.597 2.551 0.309 0.00 0.00 +0.500 NA BRANCH 11 15 ATOM 15 C LIG 1 2.490 2.796 1.634 0.00 0.00 +0.000 A ATOM 16 C LIG 1 3.873 2.825 1.368 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.785 2.196 2.220 0.00 0.00 +0.000 A ATOM 18 C LIG 1 4.325 1.522 3.347 0.00 0.00 +0.000 A ATOM 19 BR LIG 1 5.556 0.660 4.493 0.00 0.00 +0.000 Br ATOM 20 C LIG 1 2.963 1.469 3.628 0.00 0.00 +0.000 A ATOM 21 C LIG 1 2.053 2.098 2.775 0.00 0.00 +0.000 A ENDBRANCH 11 15 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 C LIG 1 1.952 -1.915 -0.939 0.00 0.00 +0.000 C BRANCH 22 27 ATOM 23 C LIG 1 6.222 -3.043 -3.547 0.00 0.00 +0.000 C ATOM 24 C LIG 1 4.902 -3.010 -2.879 0.00 0.00 +0.000 A ATOM 25 N LIG 1 4.089 -4.071 -2.920 0.00 0.00 +0.000 NA ATOM 26 O LIG 1 2.963 -3.709 -2.207 0.00 0.00 +0.000 OA ATOM 27 C LIG 1 3.102 -2.435 -1.740 0.00 0.00 +0.000 A ATOM 28 C LIG 1 4.325 -1.952 -2.144 0.00 0.00 +0.000 A ENDBRANCH 22 27 BRANCH 22 29 ATOM 29 C LIG 1 2.128 -2.058 0.594 0.00 0.00 +0.000 C ATOM 30 C LIG 1 2.012 -3.520 1.037 0.00 0.00 +0.000 C ATOM 31 C LIG 1 3.430 -1.458 1.134 0.00 0.00 +0.000 C ENDBRANCH 22 29 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 O LIG 1 -3.232 -0.586 -1.593 0.00 0.00 +0.000 OA BRANCH 32 33 ATOM 33 SI LIG 1 -4.468 -1.060 -0.564 0.00 0.00 +0.000 Si ATOM 34 C LIG 1 -3.844 -1.717 1.079 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.543 -2.368 -1.385 0.00 0.00 +0.000 C BRANCH 33 36 ATOM 36 C LIG 1 -5.690 0.570 -0.176 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -6.887 0.116 0.684 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -6.192 1.141 -1.519 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.887 1.649 0.578 0.00 0.00 +0.000 C ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 8