REMARK Name = BDB011015 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.097 0.146 -0.795 0.00 0.00 -0.251 N ATOM 2 C LIG 1 -0.171 -0.405 -1.009 0.00 0.00 +0.267 A ATOM 3 O LIG 1 -0.526 -1.560 -0.775 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 -1.213 0.520 -1.516 0.00 0.00 +0.066 A ATOM 5 C LIG 1 -0.877 1.859 -1.712 0.00 0.00 +0.090 A ATOM 6 C LIG 1 -1.858 2.745 -2.174 0.00 0.00 +0.081 A ATOM 7 C LIG 1 -3.161 2.267 -2.426 0.00 0.00 +0.019 A ATOM 8 C LIG 1 -3.510 0.921 -2.228 0.00 0.00 -0.029 A ATOM 9 N LIG 1 0.416 2.324 -1.465 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 -2.511 0.052 -1.772 0.00 0.00 +0.020 A ATOM 11 C LIG 1 1.304 1.483 -1.044 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 4.346 -1.014 0.761 0.00 0.00 -0.025 A ATOM 13 C LIG 1 3.300 -0.180 0.296 0.00 0.00 +0.051 A ATOM 14 C LIG 1 2.163 -0.697 -0.334 0.00 0.00 +0.145 A ATOM 15 N LIG 1 2.051 -2.028 -0.517 0.00 0.00 -0.195 NA ATOM 16 C LIG 1 3.029 -2.838 -0.089 0.00 0.00 +0.222 A ATOM 17 C LIG 1 4.170 -2.386 0.545 0.00 0.00 +0.072 A BRANCH 12 21 ATOM 18 C LIG 1 8.995 -0.123 0.522 0.00 0.00 +0.007 C ATOM 19 C LIG 1 7.749 0.036 1.369 0.00 0.00 -0.012 C ATOM 20 C LIG 1 6.932 -1.250 1.639 0.00 0.00 +0.022 C ATOM 21 C LIG 1 5.621 -0.397 1.512 0.00 0.00 +0.056 C ATOM 22 C LIG 1 6.497 0.595 0.657 0.00 0.00 +0.022 C BRANCH 21 23 ATOM 23 C LIG 1 5.147 0.243 2.886 0.00 0.00 +0.144 A ATOM 24 N LIG 1 4.855 -0.390 4.063 0.00 0.00 -0.320 N ATOM 25 C LIG 1 4.920 -1.792 4.371 0.00 0.00 +0.151 C ATOM 26 C LIG 1 4.450 0.586 4.922 0.00 0.00 +0.224 A ATOM 27 N LIG 1 4.471 1.746 4.311 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 4.904 1.531 3.026 0.00 0.00 -0.134 NA ENDBRANCH 21 23 ENDBRANCH 12 21 BRANCH 16 29 ATOM 29 O LIG 1 2.889 -4.198 -0.215 0.00 0.00 -0.417 OA BRANCH 29 30 ATOM 30 C LIG 1 1.820 -4.548 -1.079 0.00 0.00 +0.542 C ATOM 31 F LIG 1 2.229 -4.368 -2.362 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.633 -5.889 -0.932 0.00 0.00 -0.166 F ENDBRANCH 29 30 ENDBRANCH 16 29 ENDBRANCH 1 14 BRANCH 6 33 ATOM 33 C LIG 1 -1.527 4.199 -2.398 0.00 0.00 +0.419 C ATOM 34 F LIG 1 -1.127 4.844 -1.267 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -0.551 4.397 -3.328 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -2.599 4.916 -2.853 0.00 0.00 -0.166 F ENDBRANCH 6 33 BRANCH 8 37 ATOM 37 C LIG 1 -4.941 0.461 -2.508 0.00 0.00 +0.084 C ATOM 38 C LIG 1 -5.003 -0.887 -3.246 0.00 0.00 +0.029 C BRANCH 37 39 ATOM 39 N LIG 1 -5.843 0.483 -1.342 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -6.062 1.804 -0.759 0.00 0.00 +0.088 C ATOM 41 C LIG 1 -7.370 1.822 0.063 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -8.584 2.122 -0.819 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -7.594 0.507 0.834 0.00 0.00 +0.006 C ATOM 44 C LIG 1 -6.284 -0.243 1.024 0.00 0.00 +0.016 C ATOM 45 C LIG 1 -5.626 -0.556 -0.329 0.00 0.00 +0.085 C ENDBRANCH 37 39 ENDBRANCH 8 37 TORSDOF 8