REMARK Name = BDB021763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.548 -1.320 -1.096 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.744 -0.696 -0.728 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.619 0.558 -0.180 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.683 0.892 -0.035 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.827 -1.253 -0.896 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.640 1.427 0.261 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.232 2.645 0.828 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -4.167 3.583 1.303 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.530 3.291 1.187 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.931 2.085 0.624 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -7.240 1.818 0.521 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.004 1.155 0.162 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -3.712 4.895 1.887 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -2.484 4.821 2.472 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -3.619 5.873 0.945 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -4.552 5.374 2.845 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 1.791 1.175 -0.162 0.00 0.00 -0.294 NA ATOM 18 C LIG 1 1.549 0.932 -1.590 0.00 0.00 +0.087 C ATOM 19 C LIG 1 0.125 0.427 -1.810 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.161 -0.811 -0.948 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.286 -0.652 0.512 0.00 0.00 +0.038 C ATOM 22 C LIG 1 1.704 -0.086 0.594 0.00 0.00 +0.087 C BRANCH 17 24 ATOM 23 C LIG 1 3.144 2.475 1.492 0.00 0.00 +0.031 C ATOM 24 C LIG 1 3.067 1.913 0.063 0.00 0.00 +0.102 C BRANCH 24 25 ATOM 25 C LIG 1 4.354 1.164 -0.295 0.00 0.00 +0.058 A ATOM 26 N LIG 1 4.822 0.230 0.575 0.00 0.00 -0.258 NA ATOM 27 C LIG 1 5.951 -0.431 0.240 0.00 0.00 +0.111 A ATOM 28 C LIG 1 6.650 -0.217 -0.934 0.00 0.00 +0.020 A ATOM 29 C LIG 1 6.162 0.734 -1.821 0.00 0.00 +0.003 A ATOM 30 C LIG 1 5.001 1.433 -1.503 0.00 0.00 +0.025 A ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 1 20 BRANCH 1 31 ATOM 31 C LIG 1 -1.667 -2.681 -1.638 0.00 0.00 +0.144 C BRANCH 31 32 ATOM 32 C LIG 1 -1.276 -3.740 -0.630 0.00 0.00 -0.030 A ATOM 33 C LIG 1 -0.089 -4.470 -0.778 0.00 0.00 +0.005 A ATOM 34 C LIG 1 0.271 -5.435 0.165 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -0.552 -5.680 1.263 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.736 -4.963 1.419 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -2.097 -3.998 0.477 0.00 0.00 +0.005 A ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 7