REMARK Name = BDB017804 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.527 -1.804 -0.657 0.00 0.00 -0.309 N ATOM 2 H LIG 1 1.211 -1.316 -0.075 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.980 -2.859 -1.418 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.215 -3.598 -2.039 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -0.889 -1.579 -0.359 0.00 0.00 +0.094 C BRANCH 5 6 ATOM 6 C LIG 1 -1.195 -0.074 -0.508 0.00 0.00 +0.127 C BRANCH 6 8 ATOM 7 C LIG 1 -3.245 0.659 0.653 0.00 0.00 +0.241 C ATOM 8 N LIG 1 -2.609 0.243 -0.492 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -3.090 0.342 -1.377 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -2.723 0.696 1.760 0.00 0.00 -0.271 OA BRANCH 7 12 ATOM 11 C LIG 1 -5.512 0.265 -0.177 0.00 0.00 +0.019 C ATOM 12 C LIG 1 -4.651 1.096 0.434 0.00 0.00 +0.021 C BRANCH 12 13 ATOM 13 C LIG 1 -5.029 2.423 1.037 0.00 0.00 +0.124 C BRANCH 13 14 ATOM 14 N LIG 1 -4.516 3.568 0.266 0.00 0.00 -0.294 NA ATOM 15 C LIG 1 -5.161 3.684 -1.060 0.00 0.00 +0.113 C ATOM 16 C LIG 1 -5.074 5.114 -1.614 0.00 0.00 +0.175 C ATOM 17 O LIG 1 -5.787 6.060 -0.806 0.00 0.00 -0.377 OA ATOM 18 C LIG 1 -5.829 5.698 0.581 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -4.634 4.837 1.018 0.00 0.00 +0.113 C ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 -1.240 -2.101 1.054 0.00 0.00 +0.060 C BRANCH 20 21 ATOM 21 C LIG 1 -0.902 -3.556 1.265 0.00 0.00 -0.027 A ATOM 22 C LIG 1 0.248 -3.937 1.951 0.00 0.00 +0.114 A ATOM 23 N LIG 1 0.638 -5.219 2.129 0.00 0.00 -0.263 NA ATOM 24 C LIG 1 -0.167 -6.172 1.610 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -1.333 -5.901 0.915 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.702 -4.572 0.738 0.00 0.00 +0.006 A ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 2.518 -3.070 -1.387 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 2.821 -4.356 -2.039 0.00 0.00 -0.304 N ATOM 29 H LIG 1 2.444 -5.162 -1.552 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 2.913 -4.490 -3.410 0.00 0.00 +0.213 C ATOM 31 O LIG 1 2.997 -3.544 -4.184 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 2.936 -5.941 -3.853 0.00 0.00 +0.092 C ATOM 33 C LIG 1 3.063 -6.086 -5.358 0.00 0.00 +0.013 C ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 3.301 -1.872 -1.947 0.00 0.00 +0.094 C BRANCH 34 35 ATOM 35 C LIG 1 3.473 -0.750 -0.957 0.00 0.00 +0.082 A ATOM 36 S LIG 1 4.517 0.562 -1.339 0.00 0.00 -0.072 S ATOM 37 C LIG 1 4.103 1.329 0.144 0.00 0.00 +0.039 A ATOM 38 C LIG 1 3.201 0.523 0.837 0.00 0.00 +0.078 A ATOM 39 C LIG 1 2.724 0.961 2.086 0.00 0.00 +0.029 A ATOM 40 C LIG 1 3.156 2.188 2.605 0.00 0.00 +0.006 A ATOM 41 C LIG 1 4.058 2.996 1.902 0.00 0.00 -0.044 A ATOM 42 C LIG 1 4.545 2.562 0.656 0.00 0.00 +0.021 A ATOM 43 N LIG 1 2.847 -0.658 0.199 0.00 0.00 -0.244 NA BRANCH 41 44 ATOM 44 C LIG 1 4.527 4.332 2.456 0.00 0.00 +0.013 C ATOM 45 C LIG 1 3.359 5.294 2.684 0.00 0.00 +0.012 C ATOM 46 C LIG 1 5.344 4.149 3.735 0.00 0.00 +0.012 C ENDBRANCH 41 44 ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 3 27 TORSDOF 14