REMARK Name = BDB017784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.391 2.670 -1.102 0.00 0.00 +0.090 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.441 1.687 -0.414 0.00 0.00 -0.309 N ATOM 3 H LIG 1 0.089 1.006 0.134 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.668 1.301 -0.923 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.225 1.932 -1.819 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -2.296 0.070 -0.227 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 -3.736 0.007 -0.507 0.00 0.00 -0.304 N ATOM 8 H LIG 1 -4.321 0.627 0.038 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -4.245 -0.385 -1.731 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -3.570 -0.849 -2.642 0.00 0.00 -0.276 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.746 -0.181 -1.822 0.00 0.00 +0.092 C ATOM 12 C LIG 1 -6.313 -0.640 -3.154 0.00 0.00 +0.013 C ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 -1.514 -1.229 -0.491 0.00 0.00 +0.094 C BRANCH 13 14 ATOM 14 C LIG 1 -1.613 -2.168 0.678 0.00 0.00 +0.082 A ATOM 15 S LIG 1 -0.404 -2.163 1.900 0.00 0.00 -0.072 S ATOM 16 C LIG 1 -1.237 -3.415 2.737 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -2.388 -3.748 2.021 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -3.232 -4.759 2.523 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -2.907 -5.406 3.720 0.00 0.00 +0.022 A ATOM 20 C LIG 1 -1.753 -5.053 4.413 0.00 0.00 +0.042 A ATOM 21 CL LIG 1 -1.371 -5.861 5.886 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.897 -4.056 3.940 0.00 0.00 +0.037 A ATOM 23 N LIG 1 -2.589 -3.030 0.857 0.00 0.00 -0.244 NA ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 C LIG 1 1.280 1.962 -2.158 0.00 0.00 +0.126 C BRANCH 24 26 ATOM 25 C LIG 1 2.482 0.333 -0.667 0.00 0.00 +0.241 C ATOM 26 N LIG 1 2.470 1.255 -1.686 0.00 0.00 -0.310 N ATOM 27 H LIG 1 3.203 1.145 -2.374 0.00 0.00 +0.149 HD ATOM 28 O LIG 1 1.575 0.156 0.139 0.00 0.00 -0.271 OA BRANCH 25 30 ATOM 29 C LIG 1 4.923 0.088 -0.646 0.00 0.00 +0.019 C ATOM 30 C LIG 1 3.716 -0.503 -0.619 0.00 0.00 +0.021 C BRANCH 30 31 ATOM 31 C LIG 1 3.494 -1.980 -0.421 0.00 0.00 +0.124 C BRANCH 31 32 ATOM 32 N LIG 1 2.940 -2.628 -1.621 0.00 0.00 -0.294 NA ATOM 33 C LIG 1 3.946 -2.835 -2.687 0.00 0.00 +0.113 C ATOM 34 C LIG 1 4.945 -3.970 -2.400 0.00 0.00 +0.175 C ATOM 35 O LIG 1 4.274 -5.202 -2.111 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 3.363 -5.046 -1.018 0.00 0.00 +0.175 C ATOM 37 C LIG 1 2.333 -3.940 -1.301 0.00 0.00 +0.113 C ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 24 26 ENDBRANCH 1 24 BRANCH 1 38 ATOM 38 C LIG 1 1.220 3.520 -0.119 0.00 0.00 +0.027 C BRANCH 38 39 ATOM 39 C LIG 1 0.401 4.582 0.650 0.00 0.00 -0.009 C ATOM 40 C LIG 1 -0.621 3.966 1.626 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.989 4.879 2.800 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -0.854 6.350 2.440 0.00 0.00 +0.000 C ATOM 43 C LIG 1 0.580 6.702 2.044 0.00 0.00 +0.000 C ATOM 44 C LIG 1 1.339 5.540 1.398 0.00 0.00 +0.003 C ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13