REMARK Name = BDB033987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.168 0.404 -0.888 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.036 1.037 0.333 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.873 1.290 0.842 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.800 0.174 -1.612 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.629 0.134 -1.334 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 1.246 -1.790 -2.879 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.633 -0.482 -2.667 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.509 0.154 -3.446 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 1.022 -2.589 -1.979 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 0.833 -3.603 -4.583 0.00 0.00 +0.013 C ATOM 11 C LIG 1 1.131 -2.132 -4.353 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 2.478 -0.607 -0.282 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 3.915 -0.156 -0.287 0.00 0.00 +0.082 A ATOM 14 S LIG 1 4.996 -0.777 0.898 0.00 0.00 -0.072 S ATOM 15 C LIG 1 6.268 0.183 0.244 0.00 0.00 +0.039 A ATOM 16 C LIG 1 5.777 0.910 -0.837 0.00 0.00 +0.078 A ATOM 17 C LIG 1 6.655 1.765 -1.532 0.00 0.00 +0.029 A ATOM 18 C LIG 1 7.993 1.865 -1.132 0.00 0.00 +0.006 A ATOM 19 C LIG 1 8.480 1.132 -0.042 0.00 0.00 -0.044 A ATOM 20 C LIG 1 7.608 0.282 0.661 0.00 0.00 +0.021 A ATOM 21 N LIG 1 4.433 0.725 -1.119 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 9.939 1.276 0.363 0.00 0.00 +0.013 C ATOM 23 C LIG 1 10.073 1.898 1.756 0.00 0.00 +0.012 C ATOM 24 C LIG 1 10.684 -0.059 0.290 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.237 1.325 1.002 0.00 0.00 +0.093 C BRANCH 25 26 ATOM 26 C LIG 1 -1.764 0.133 1.856 0.00 0.00 +0.011 C ATOM 27 C LIG 1 -0.773 -0.217 2.991 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -1.111 -1.557 3.635 0.00 0.00 +0.000 C ATOM 29 C LIG 1 -1.006 -2.711 2.635 0.00 0.00 +0.000 C ATOM 30 C LIG 1 -1.199 -2.274 1.182 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -2.192 -1.122 1.063 0.00 0.00 +0.005 C ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 -2.307 1.958 0.071 0.00 0.00 +0.126 C BRANCH 32 33 ATOM 33 N LIG 1 -3.261 2.774 0.815 0.00 0.00 -0.313 N ATOM 34 H LIG 1 -2.921 3.621 1.253 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 -4.590 2.555 1.033 0.00 0.00 +0.214 C ATOM 36 O LIG 1 -5.208 3.355 1.731 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 -5.237 1.349 0.385 0.00 0.00 +0.111 C BRANCH 37 38 ATOM 38 C LIG 1 -6.699 1.207 0.824 0.00 0.00 +0.094 C BRANCH 38 39 ATOM 39 N LIG 1 -7.337 0.028 0.211 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 -7.714 0.246 -1.204 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -9.216 0.500 -1.412 0.00 0.00 +0.175 C ATOM 42 O LIG 1 -10.038 -0.575 -0.941 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -9.463 -1.275 0.172 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -8.516 -0.394 1.000 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 25 32 ENDBRANCH 2 25 TORSDOF 13