REMARK Name = BDB041608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.292 1.856 -1.369 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.082 1.733 -0.805 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.691 0.536 -0.318 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -2.527 -0.573 -0.375 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.804 -0.493 -0.963 0.00 0.00 -0.027 A ATOM 6 C LIG 1 -4.154 0.769 -1.471 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.405 0.485 0.249 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.263 -0.619 0.747 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.069 -1.786 0.830 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.571 -0.140 1.210 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.589 -0.877 1.789 0.00 0.00 +0.018 A ATOM 12 C LIG 1 3.765 -0.209 2.151 0.00 0.00 -0.032 A ATOM 13 C LIG 1 3.852 1.187 1.936 0.00 0.00 +0.021 A ATOM 14 C LIG 1 2.801 1.921 1.353 0.00 0.00 +0.032 A ATOM 15 C LIG 1 1.659 1.231 0.978 0.00 0.00 -0.003 A ATOM 16 C LIG 1 0.399 1.698 0.321 0.00 0.00 +0.152 C BRANCH 14 17 ATOM 17 S LIG 1 3.010 3.698 1.118 0.00 0.00 -0.015 S ATOM 18 O LIG 1 1.718 4.251 0.241 0.00 0.00 -0.157 OA ATOM 19 C LIG 1 2.736 4.188 2.841 0.00 0.00 +0.112 C ENDBRANCH 14 17 BRANCH 12 20 ATOM 20 C LIG 1 4.921 -0.977 2.763 0.00 0.00 +0.119 C BRANCH 20 21 ATOM 21 N LIG 1 5.935 -1.470 1.830 0.00 0.00 -0.298 NA ATOM 22 C LIG 1 6.798 -0.454 1.228 0.00 0.00 +0.088 C ATOM 23 C LIG 1 6.632 -0.341 -0.293 0.00 0.00 +0.000 C ATOM 24 C LIG 1 7.512 0.767 -0.867 0.00 0.00 +0.009 C ATOM 25 C LIG 1 6.934 -1.687 -0.972 0.00 0.00 +0.006 C ATOM 26 C LIG 1 6.544 -2.883 -0.101 0.00 0.00 +0.016 C ATOM 27 C LIG 1 5.467 -2.514 0.917 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 12 20 ENDBRANCH 3 7 BRANCH 5 28 ATOM 28 C LIG 1 -4.770 -1.782 -1.033 0.00 0.00 +0.056 C ATOM 29 C LIG 1 -5.941 -1.821 -2.082 0.00 0.00 +0.022 C ATOM 30 C LIG 1 -4.966 -2.508 -3.066 0.00 0.00 -0.012 C ATOM 31 C LIG 1 -5.559 -3.561 -3.979 0.00 0.00 +0.007 C ATOM 32 C LIG 1 -4.197 -3.021 -1.825 0.00 0.00 +0.022 C BRANCH 28 33 ATOM 33 C LIG 1 -5.279 -2.161 0.418 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -6.036 -1.396 1.263 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -6.543 -0.070 1.044 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -6.221 -2.143 2.385 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.622 -3.301 2.244 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.024 -3.312 1.007 0.00 0.00 -0.134 NA ENDBRANCH 28 33 ENDBRANCH 5 28 BRANCH 1 39 ATOM 39 N LIG 1 -3.695 3.078 -1.926 0.00 0.00 -0.329 N ATOM 40 H LIG 1 -4.631 3.319 -1.619 0.00 0.00 +0.147 HD BRANCH 39 42 ATOM 41 C LIG 1 -2.839 4.839 -0.419 0.00 0.00 +0.024 C ATOM 42 C LIG 1 -2.759 4.194 -1.795 0.00 0.00 +0.099 C ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8