REMARK Name = BDB005830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.645 0.568 0.329 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.530 0.394 -0.385 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.240 1.583 -0.306 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.570 2.286 0.697 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.063 3.497 1.177 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.218 3.942 0.570 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.855 3.311 -0.449 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.365 2.135 -0.934 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.586 1.655 1.056 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.546 0.033 2.582 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.225 -0.926 1.429 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.712 -0.267 0.192 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.755 0.226 -0.763 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.641 -0.568 -2.070 0.00 0.00 +0.029 C ATOM 15 C LIG 1 4.203 0.148 -0.224 0.00 0.00 +0.130 C ATOM 16 N LIG 1 4.532 -1.114 0.438 0.00 0.00 -0.295 N ATOM 17 C LIG 1 5.817 -1.636 0.539 0.00 0.00 +0.253 C ATOM 18 O LIG 1 6.045 -2.730 1.052 0.00 0.00 -0.272 OA ATOM 19 C LIG 1 3.436 -1.824 1.092 0.00 0.00 +0.130 C BRANCH 17 20 ATOM 20 C LIG 1 6.946 -0.827 -0.028 0.00 0.00 +0.187 C ATOM 21 C LIG 1 7.496 -1.178 -1.391 0.00 0.00 +0.053 C ATOM 22 C LIG 1 8.328 -1.418 -0.167 0.00 0.00 +0.053 C ATOM 23 F LIG 1 6.939 0.538 0.268 0.00 0.00 -0.232 F ENDBRANCH 17 20 ENDBRANCH 1 12 BRANCH 6 24 ATOM 24 C LIG 1 -2.826 5.214 0.995 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -3.925 5.656 0.370 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -4.405 5.215 -0.397 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -4.252 6.823 0.941 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -5.193 7.536 0.632 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -3.343 7.088 1.937 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -2.413 5.996 1.937 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.022 1.638 -2.134 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -2.326 1.433 -3.334 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -3.005 0.991 -4.467 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -2.158 0.711 -5.933 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -4.371 0.781 -4.380 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -5.089 0.990 -3.252 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -4.401 1.426 -2.168 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -0.925 -0.840 -1.040 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -1.823 -1.814 -0.240 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -3.207 -1.244 0.096 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -4.080 -2.262 0.831 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.394 -2.796 2.093 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -4.265 -3.846 2.779 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.016 -3.374 1.753 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.143 -2.354 1.023 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 6