REMARK Name = BDB061891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.085 -0.121 0.346 0.00 0.00 +0.176 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.371 0.040 0.854 0.00 0.00 +0.238 C ATOM 3 N LIG 1 -1.576 0.262 2.223 0.00 0.00 -0.288 N ATOM 4 C LIG 1 -2.952 0.338 2.728 0.00 0.00 +0.162 C ATOM 5 C LIG 1 -3.295 1.818 2.590 0.00 0.00 +0.033 C ATOM 6 C LIG 1 -1.938 2.519 2.785 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.898 1.391 2.845 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.317 -0.093 0.073 0.00 0.00 -0.273 OA BRANCH 4 9 ATOM 9 C LIG 1 -4.024 -0.694 2.317 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -4.674 -0.440 1.132 0.00 0.00 -0.307 N ATOM 11 H LIG 1 -4.083 0.022 0.436 0.00 0.00 +0.149 HD ATOM 12 O LIG 1 -4.251 -1.692 3.001 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -5.624 -1.388 0.602 0.00 0.00 +0.104 C ATOM 14 C LIG 1 -6.406 -0.844 -0.560 0.00 0.00 -0.024 A ATOM 15 C LIG 1 -6.568 -1.825 -1.547 0.00 0.00 -0.042 A ATOM 16 C LIG 1 -7.296 -1.571 -2.697 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.858 -0.303 -2.860 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.698 0.682 -1.873 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -5.910 -3.106 -1.138 0.00 0.00 +0.037 C ATOM 20 C LIG 1 -6.974 0.413 -0.709 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -4.952 -2.617 -0.043 0.00 0.00 +0.032 C ENDBRANCH 10 13 ENDBRANCH 4 9 ENDBRANCH 1 2 BRANCH 1 23 ATOM 22 C LIG 1 0.575 2.033 -0.773 0.00 0.00 +0.230 C ATOM 23 N LIG 1 0.814 1.141 0.254 0.00 0.00 -0.301 N ATOM 24 H LIG 1 1.777 1.151 0.600 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 -0.391 1.948 -1.524 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 1.629 3.164 -0.847 0.00 0.00 +0.137 C ATOM 27 C LIG 1 1.329 4.098 -2.018 0.00 0.00 +0.034 C BRANCH 26 29 ATOM 28 C LIG 1 4.044 3.459 -0.642 0.00 0.00 +0.101 C ATOM 29 N LIG 1 2.966 2.533 -0.957 0.00 0.00 -0.309 NA ATOM 30 H LIG 1 3.084 2.183 -1.908 0.00 0.00 +0.122 HD ENDBRANCH 26 29 ENDBRANCH 22 26 ENDBRANCH 1 23 BRANCH 1 31 ATOM 31 C LIG 1 0.806 -1.175 1.212 0.00 0.00 +0.136 C BRANCH 31 32 ATOM 32 N LIG 1 2.115 -1.546 0.691 0.00 0.00 -0.309 N ATOM 33 H LIG 1 2.197 -2.359 0.087 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 3.237 -0.785 0.913 0.00 0.00 +0.248 C ATOM 35 O LIG 1 3.197 0.229 1.606 0.00 0.00 -0.270 OA BRANCH 34 36 ATOM 36 C LIG 1 4.508 -1.186 0.230 0.00 0.00 +0.080 A ATOM 37 C LIG 1 4.725 -2.431 -0.403 0.00 0.00 +0.132 A ATOM 38 C LIG 1 5.960 -2.676 -1.024 0.00 0.00 +0.048 A ATOM 39 C LIG 1 6.967 -1.706 -1.027 0.00 0.00 +0.033 A ATOM 40 C LIG 1 6.742 -0.479 -0.406 0.00 0.00 +0.118 A ATOM 41 C LIG 1 5.529 -0.217 0.227 0.00 0.00 +0.046 A BRANCH 40 42 ATOM 42 S LIG 1 8.018 0.747 -0.435 0.00 0.00 +0.110 S ATOM 43 O LIG 1 8.244 1.105 -1.817 0.00 0.00 -0.142 OA ATOM 44 O LIG 1 7.733 1.741 0.577 0.00 0.00 -0.142 OA BRANCH 42 45 ATOM 45 O LIG 1 9.326 -0.031 0.099 0.00 0.00 -0.250 OA ATOM 46 H LIG 1 9.727 0.520 0.805 0.00 0.00 +0.245 HD ENDBRANCH 42 45 ENDBRANCH 40 42 BRANCH 37 47 ATOM 47 O LIG 1 3.700 -3.343 -0.382 0.00 0.00 -0.494 OA ATOM 48 C LIG 1 3.945 -4.638 -0.921 0.00 0.00 +0.277 C ENDBRANCH 37 47 ENDBRANCH 34 36 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12