REMARK Name = BDB022442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.706 -2.612 0.196 0.00 0.00 -0.016 A ATOM 2 C LIG 1 1.919 -1.934 0.422 0.00 0.00 +0.013 A ATOM 3 C LIG 1 3.124 -2.358 -0.169 0.00 0.00 -0.035 A ATOM 4 C LIG 1 3.096 -3.483 -1.006 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.906 -4.169 -1.239 0.00 0.00 +0.001 A ATOM 6 C LIG 1 0.722 -3.736 -0.643 0.00 0.00 +0.008 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -2.978 -1.394 1.926 0.00 0.00 +0.125 A ATOM 8 N LIG 1 -2.533 -2.649 2.134 0.00 0.00 -0.240 NA ATOM 9 C LIG 1 -1.350 -3.002 1.570 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -0.547 -2.155 0.809 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -1.014 -0.848 0.657 0.00 0.00 +0.013 A ATOM 12 C LIG 1 -2.233 -0.460 1.222 0.00 0.00 +0.044 A BRANCH 7 14 ATOM 13 C LIG 1 -5.096 -0.118 2.462 0.00 0.00 +0.242 C ATOM 14 N LIG 1 -4.203 -1.136 2.536 0.00 0.00 -0.267 N ATOM 15 H LIG 1 -4.452 -1.849 3.210 0.00 0.00 +0.157 HD ATOM 16 O LIG 1 -5.961 0.019 3.327 0.00 0.00 -0.270 OA BRANCH 13 18 ATOM 17 C LIG 1 -5.156 0.411 0.056 0.00 0.00 -0.007 C ATOM 18 C LIG 1 -5.086 0.833 1.330 0.00 0.00 +0.064 C BRANCH 17 19 ATOM 19 C LIG 1 -5.249 1.329 -1.125 0.00 0.00 +0.111 C BRANCH 19 20 ATOM 20 N LIG 1 -6.349 0.953 -2.025 0.00 0.00 -0.299 NA BRANCH 20 22 ATOM 21 C LIG 1 -6.263 3.053 -3.473 0.00 0.00 +0.020 C ATOM 22 C LIG 1 -6.164 1.532 -3.368 0.00 0.00 +0.081 C ENDBRANCH 20 22 BRANCH 20 23 ATOM 23 C LIG 1 -7.665 1.238 -1.425 0.00 0.00 +0.081 C ATOM 24 C LIG 1 -8.840 0.735 -2.258 0.00 0.00 +0.020 C ENDBRANCH 20 23 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 13 18 ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 25 ATOM 25 C LIG 1 4.418 -1.581 0.087 0.00 0.00 +0.102 C ATOM 26 C LIG 1 4.938 -0.975 -1.220 0.00 0.00 +0.022 C BRANCH 25 27 ATOM 27 C LIG 1 5.517 -2.406 0.763 0.00 0.00 +0.225 C ATOM 28 N LIG 1 6.543 -1.818 1.436 0.00 0.00 -0.268 N ATOM 29 H LIG 1 7.217 -2.479 1.803 0.00 0.00 +0.156 HD ATOM 30 O LIG 1 5.540 -3.641 0.700 0.00 0.00 -0.275 OA BRANCH 28 31 ATOM 31 C LIG 1 6.882 -0.524 1.735 0.00 0.00 +0.147 A ATOM 32 N LIG 1 8.031 -0.350 2.400 0.00 0.00 -0.158 NA ATOM 33 N LIG 1 8.146 0.979 2.542 0.00 0.00 -0.280 N ATOM 34 H LIG 1 8.964 1.349 3.019 0.00 0.00 +0.189 HD ATOM 35 C LIG 1 7.102 1.663 2.002 0.00 0.00 +0.041 A ATOM 36 C LIG 1 6.252 0.716 1.481 0.00 0.00 +0.068 A BRANCH 35 37 ATOM 37 C LIG 1 6.929 3.196 2.013 0.00 0.00 +0.037 C ATOM 38 C LIG 1 6.237 3.893 0.871 0.00 0.00 +0.010 C ATOM 39 C LIG 1 7.728 4.005 1.022 0.00 0.00 +0.010 C ENDBRANCH 35 37 ENDBRANCH 28 31 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 11