REMARK Name = BDB043358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.331 0.067 -2.679 0.00 0.00 +0.205 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.715 0.663 -1.718 0.00 0.00 +0.242 C ATOM 3 N LIG 1 -1.130 -0.195 -0.725 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -0.562 -1.028 -0.592 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.154 1.807 -1.824 0.00 0.00 -0.273 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.095 0.184 0.310 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -1.421 1.054 1.413 0.00 0.00 +0.163 C BRANCH 7 8 ATOM 8 O LIG 1 -0.796 2.243 0.881 0.00 0.00 -0.387 OA ATOM 9 H LIG 1 -1.095 2.348 -0.051 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -2.366 1.515 2.552 0.00 0.00 +0.145 C BRANCH 10 11 ATOM 11 O LIG 1 -1.548 2.185 3.524 0.00 0.00 -0.389 OA ATOM 12 H LIG 1 -0.975 2.786 3.003 0.00 0.00 +0.210 HD ENDBRANCH 10 11 BRANCH 10 13 ATOM 13 C LIG 1 -3.465 2.492 2.095 0.00 0.00 +0.037 C BRANCH 13 14 ATOM 14 C LIG 1 -4.651 2.604 3.081 0.00 0.00 -0.015 C ATOM 15 C LIG 1 -5.757 3.464 2.460 0.00 0.00 +0.007 C ATOM 16 C LIG 1 -4.258 3.181 4.440 0.00 0.00 +0.007 C ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.753 -1.095 0.874 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.288 -1.116 0.725 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.713 -1.259 -0.748 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -6.229 -1.368 -0.896 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.797 -2.503 -0.051 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.393 -2.362 1.413 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -4.877 -2.261 1.566 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 O LIG 1 1.154 -0.919 -2.047 0.00 0.00 -0.355 OA BRANCH 24 25 ATOM 25 C LIG 1 2.197 -0.361 -1.230 0.00 0.00 +0.209 C BRANCH 25 26 ATOM 26 C LIG 1 3.348 0.271 -2.054 0.00 0.00 +0.245 C ATOM 27 N LIG 1 4.292 1.057 -1.393 0.00 0.00 -0.299 N ATOM 28 C LIG 1 4.144 1.624 -0.056 0.00 0.00 +0.110 C ATOM 29 C LIG 1 5.422 1.467 0.764 0.00 0.00 +0.050 C ATOM 30 C LIG 1 6.703 1.573 -0.079 0.00 0.00 +0.122 C ATOM 31 C LIG 1 6.439 2.328 -1.377 0.00 0.00 +0.050 C ATOM 32 C LIG 1 5.384 1.602 -2.203 0.00 0.00 +0.110 C ATOM 33 O LIG 1 3.438 0.062 -3.268 0.00 0.00 -0.273 OA BRANCH 30 34 ATOM 34 O LIG 1 7.726 2.273 0.638 0.00 0.00 -0.366 OA BRANCH 34 35 ATOM 35 C LIG 1 8.355 1.499 1.658 0.00 0.00 +0.229 C BRANCH 35 36 ATOM 36 S LIG 1 9.674 0.430 1.022 0.00 0.00 -0.136 S ATOM 37 C LIG 1 10.710 1.701 0.263 0.00 0.00 +0.086 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 26 BRANCH 25 38 ATOM 38 C LIG 1 2.796 -1.520 -0.410 0.00 0.00 +0.076 C BRANCH 38 39 ATOM 39 C LIG 1 1.853 -2.028 0.659 0.00 0.00 -0.044 A ATOM 40 C LIG 1 0.991 -3.101 0.390 0.00 0.00 +0.004 A ATOM 41 C LIG 1 0.117 -3.570 1.371 0.00 0.00 +0.000 A ATOM 42 C LIG 1 0.093 -2.970 2.629 0.00 0.00 +0.000 A ATOM 43 C LIG 1 0.940 -1.899 2.905 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.818 -1.430 1.925 0.00 0.00 +0.004 A ENDBRANCH 38 39 ENDBRANCH 25 38 ENDBRANCH 24 25 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 -0.361 -0.572 -3.892 0.00 0.00 +0.041 C BRANCH 45 46 ATOM 46 C LIG 1 -1.137 -1.860 -3.580 0.00 0.00 +0.003 C BRANCH 46 48 ATOM 47 C LIG 1 -0.872 -2.978 -5.860 0.00 0.00 +0.004 C ATOM 48 C LIG 1 -1.835 -2.456 -4.805 0.00 0.00 -0.003 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 21