REMARK Name = BDB012744 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.375 1.328 -0.809 0.00 0.00 +0.273 C ENDROOT BRANCH 1 2 ATOM 2 P LIG 1 1.595 -0.405 -0.320 0.00 0.00 +0.294 P ATOM 3 O LIG 1 2.849 -1.054 -0.834 0.00 0.00 -0.271 OA BRANCH 2 4 ATOM 4 N LIG 1 0.262 -1.283 -0.677 0.00 0.00 -0.244 NA ATOM 5 H LIG 1 0.233 -1.578 -1.648 0.00 0.00 +0.131 HD BRANCH 4 6 ATOM 6 C LIG 1 -1.065 -0.850 -0.259 0.00 0.00 +0.091 C BRANCH 6 7 ATOM 7 C LIG 1 -2.061 -1.997 -0.436 0.00 0.00 +0.031 C BRANCH 7 8 ATOM 8 C LIG 1 -3.483 -1.623 -0.005 0.00 0.00 +0.082 C BRANCH 8 9 ATOM 9 N LIG 1 -4.033 -0.577 -0.870 0.00 0.00 -0.316 NA ATOM 10 H LIG 1 -4.065 -0.906 -1.835 0.00 0.00 +0.122 HD BRANCH 9 11 ATOM 11 C LIG 1 -5.371 -0.146 -0.456 0.00 0.00 +0.081 C BRANCH 11 12 ATOM 12 C LIG 1 -6.468 -1.145 -0.837 0.00 0.00 +0.016 C BRANCH 12 13 ATOM 13 C LIG 1 -7.856 -0.599 -0.486 0.00 0.00 +0.016 C BRANCH 13 14 ATOM 14 C LIG 1 -8.953 -1.585 -0.885 0.00 0.00 +0.077 C BRANCH 14 15 ATOM 15 N LIG 1 -10.274 -1.054 -0.573 0.00 0.00 -0.330 NA ATOM 16 H LIG 1 -10.406 -0.160 -1.044 0.00 0.00 +0.118 HD ATOM 17 H LIG 1 -10.339 -0.856 0.426 0.00 0.00 +0.118 HD ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 2 4 BRANCH 2 18 ATOM 18 O LIG 1 1.613 -0.382 1.288 0.00 0.00 -0.331 OA ATOM 19 H LIG 1 1.970 -1.213 1.655 0.00 0.00 +0.219 HD ENDBRANCH 2 18 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 O LIG 1 1.976 2.234 0.133 0.00 0.00 -0.364 OA BRANCH 20 22 ATOM 21 C LIG 1 3.756 3.519 -0.835 0.00 0.00 +0.040 C ATOM 22 C LIG 1 3.404 2.312 0.032 0.00 0.00 +0.136 C BRANCH 22 23 ATOM 23 C LIG 1 3.970 2.462 1.457 0.00 0.00 +0.156 C BRANCH 23 24 ATOM 24 N LIG 1 5.369 2.106 1.564 0.00 0.00 -0.312 N ATOM 25 C LIG 1 5.886 0.869 1.326 0.00 0.00 +0.169 A ATOM 26 C LIG 1 7.243 0.997 1.486 0.00 0.00 +0.172 A ATOM 27 C LIG 1 8.059 -0.167 1.201 0.00 0.00 +0.280 A ATOM 28 N LIG 1 7.304 -1.234 0.720 0.00 0.00 -0.293 N ATOM 29 H LIG 1 7.814 -2.079 0.534 0.00 0.00 +0.172 HD ATOM 30 C LIG 1 5.927 -1.227 0.605 0.00 0.00 +0.195 A ATOM 31 O LIG 1 9.277 -0.245 1.340 0.00 0.00 -0.265 OA ATOM 32 N LIG 1 7.574 2.279 1.858 0.00 0.00 -0.229 NA ATOM 33 N LIG 1 5.181 -0.210 0.931 0.00 0.00 -0.196 NA ATOM 34 C LIG 1 6.420 2.922 1.892 0.00 0.00 +0.201 A BRANCH 30 35 ATOM 35 N LIG 1 5.334 -2.335 0.096 0.00 0.00 -0.329 N ATOM 36 H LIG 1 5.835 -2.787 -0.656 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 4.380 -2.093 -0.214 0.00 0.00 +0.145 HD ENDBRANCH 30 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 1 20 TORSDOF 17