REMARK Name = BDB019400 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.601 1.937 -2.118 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.627 2.585 -1.869 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.804 1.710 -2.006 0.00 0.00 +0.164 C ATOM 4 C LIG 1 -2.085 1.679 -3.505 0.00 0.00 +0.065 C ATOM 5 C LIG 1 -1.835 3.133 -3.896 0.00 0.00 +0.134 C ATOM 6 C LIG 1 -0.876 3.677 -2.817 0.00 0.00 +0.140 C ATOM 7 O LIG 1 1.050 1.764 -3.253 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.755 0.326 -1.340 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.727 0.382 0.035 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -1.808 1.276 0.500 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -1.762 -0.722 -1.979 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -1.748 -0.806 0.859 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 -3.150 -1.097 1.329 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -4.039 -1.803 0.507 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -5.348 -2.056 0.927 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -5.795 -1.603 2.174 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -4.909 -0.889 2.992 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -3.599 -0.636 2.572 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 -7.170 -1.861 2.600 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -8.376 -1.517 2.002 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -8.564 -0.741 0.747 0.00 0.00 +0.067 C ATOM 22 N LIG 1 -9.511 -1.950 2.675 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 -9.158 -2.605 3.757 0.00 0.00 +0.156 A ATOM 24 S LIG 1 -7.478 -2.746 4.043 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 -3.070 3.847 -3.843 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -3.618 3.533 -4.585 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 1.376 1.504 -0.851 0.00 0.00 +0.164 C BRANCH 27 29 ATOM 28 C LIG 1 1.909 -0.880 -0.362 0.00 0.00 +0.214 C ATOM 29 N LIG 1 1.967 0.211 -1.194 0.00 0.00 -0.304 N ATOM 30 H LIG 1 2.272 0.095 -2.155 0.00 0.00 +0.149 HD ATOM 31 O LIG 1 1.414 -0.843 0.760 0.00 0.00 -0.276 OA BRANCH 28 32 ATOM 32 C LIG 1 2.466 -2.143 -0.988 0.00 0.00 +0.100 C BRANCH 32 33 ATOM 33 C LIG 1 2.996 -3.129 0.051 0.00 0.00 +0.044 C BRANCH 33 37 ATOM 34 C LIG 1 6.836 -1.880 1.609 0.00 0.00 +0.120 A ATOM 35 C LIG 1 6.763 -2.633 0.437 0.00 0.00 +0.046 A ATOM 36 C LIG 1 5.521 -3.042 -0.062 0.00 0.00 +0.007 A ATOM 37 C LIG 1 4.337 -2.708 0.606 0.00 0.00 -0.047 A ATOM 38 C LIG 1 4.415 -1.951 1.780 0.00 0.00 +0.007 A ATOM 39 C LIG 1 5.656 -1.542 2.274 0.00 0.00 +0.046 A BRANCH 34 41 ATOM 40 C LIG 1 9.208 -1.752 1.570 0.00 0.00 +0.277 C ATOM 41 O LIG 1 7.979 -1.417 2.200 0.00 0.00 -0.495 OA ENDBRANCH 34 41 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 27 29 BRANCH 27 42 ATOM 42 C LIG 1 2.438 2.549 -0.385 0.00 0.00 -0.011 C ATOM 43 C LIG 1 1.754 3.881 -0.015 0.00 0.00 +0.013 C ATOM 44 C LIG 1 3.499 2.827 -1.467 0.00 0.00 +0.013 C ATOM 45 C LIG 1 3.162 2.034 0.878 0.00 0.00 +0.013 C ENDBRANCH 27 42 ENDBRANCH 1 27 TORSDOF 12