REMARK Name = BDB002493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.229 -0.338 -1.246 0.00 0.00 +0.246 A ATOM 2 N LIG 1 0.512 -1.144 -0.487 0.00 0.00 -0.110 NA ATOM 3 N LIG 1 1.484 -1.585 -1.341 0.00 0.00 -0.112 N ATOM 4 C LIG 1 1.387 -1.001 -2.603 0.00 0.00 +0.143 A ATOM 5 C LIG 1 0.262 -0.208 -2.556 0.00 0.00 +0.114 A ENDROOT BRANCH 3 6 ATOM 6 S LIG 1 2.852 -2.524 -0.843 0.00 0.00 +0.101 S ATOM 7 O LIG 1 3.397 -3.138 -2.046 0.00 0.00 -0.146 OA ATOM 8 O LIG 1 2.416 -3.327 0.285 0.00 0.00 -0.146 OA BRANCH 6 9 ATOM 9 C LIG 1 3.981 -1.294 -0.251 0.00 0.00 +0.113 A ATOM 10 C LIG 1 5.134 -0.996 -0.979 0.00 0.00 +0.029 A ATOM 11 C LIG 1 6.016 -0.026 -0.498 0.00 0.00 +0.005 A ATOM 12 C LIG 1 5.749 0.647 0.702 0.00 0.00 -0.050 A ATOM 13 C LIG 1 6.718 1.663 1.232 0.00 0.00 +0.044 C ATOM 14 C LIG 1 4.599 0.318 1.433 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.713 -0.650 0.959 0.00 0.00 +0.029 A ENDBRANCH 6 9 ENDBRANCH 3 6 BRANCH 4 16 ATOM 16 N LIG 1 2.239 -1.204 -3.639 0.00 0.00 -0.342 N ATOM 17 H LIG 1 1.959 -0.936 -4.582 0.00 0.00 +0.144 HD ATOM 18 H LIG 1 2.845 -2.035 -3.646 0.00 0.00 +0.144 HD ENDBRANCH 4 16 BRANCH 1 19 ATOM 19 O LIG 1 -1.297 0.188 -0.622 0.00 0.00 -0.402 OA BRANCH 19 20 ATOM 20 C LIG 1 -2.057 1.123 -1.236 0.00 0.00 +0.349 C ATOM 21 O LIG 1 -1.863 1.694 -2.298 0.00 0.00 -0.244 OA BRANCH 20 24 ATOM 22 C LIG 1 -5.032 0.932 1.136 0.00 0.00 +0.162 A ATOM 23 C LIG 1 -3.965 0.526 0.311 0.00 0.00 +0.175 A ATOM 24 C LIG 1 -3.174 1.487 -0.337 0.00 0.00 +0.105 A ATOM 25 C LIG 1 -3.434 2.851 -0.155 0.00 0.00 +0.019 A ATOM 26 C LIG 1 -4.469 3.254 0.684 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -5.261 2.300 1.328 0.00 0.00 +0.049 A BRANCH 22 29 ATOM 28 C LIG 1 -6.959 0.318 2.409 0.00 0.00 +0.277 C ATOM 29 O LIG 1 -5.792 -0.063 1.692 0.00 0.00 -0.491 OA ENDBRANCH 22 29 BRANCH 23 30 ATOM 30 O LIG 1 -3.745 -0.801 0.027 0.00 0.00 -0.491 OA ATOM 31 C LIG 1 -3.306 -1.531 1.175 0.00 0.00 +0.277 C ENDBRANCH 23 30 ENDBRANCH 20 24 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 8