REMARK Name = BDB049649 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.242 -1.599 0.053 0.00 0.00 -0.252 OA ATOM 2 C LIG 1 -2.342 -0.412 -0.245 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -1.222 0.416 -0.403 0.00 0.00 -0.278 N ATOM 4 N LIG 1 -3.545 0.237 -0.432 0.00 0.00 -0.269 N ATOM 5 H LIG 1 -3.516 1.231 -0.258 0.00 0.00 +0.156 HD ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.829 -0.340 -0.494 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -5.056 -1.709 -0.671 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -6.364 -2.225 -0.743 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -7.448 -1.345 -0.631 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -7.216 0.015 -0.469 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -8.257 0.851 -0.373 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -5.924 0.523 -0.404 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -6.584 -3.707 -0.910 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -6.404 -4.394 0.251 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -7.842 -4.016 -1.334 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -5.740 -4.270 -1.819 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 4 6 BRANCH 3 17 ATOM 17 C LIG 1 0.120 -0.106 -0.072 0.00 0.00 +0.080 C ATOM 18 C LIG 1 0.252 -0.614 1.369 0.00 0.00 +0.038 C ATOM 19 C LIG 1 1.708 -0.987 1.678 0.00 0.00 +0.086 C ATOM 20 N LIG 1 2.474 -1.438 0.499 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 1.610 -2.143 -0.450 0.00 0.00 +0.086 C ATOM 22 C LIG 1 0.620 -1.156 -1.078 0.00 0.00 +0.038 C BRANCH 20 23 ATOM 23 C LIG 1 3.640 -2.228 0.924 0.00 0.00 +0.085 C BRANCH 23 24 ATOM 24 C LIG 1 4.702 -2.430 -0.169 0.00 0.00 +0.020 C BRANCH 24 25 ATOM 25 C LIG 1 5.224 -1.135 -0.801 0.00 0.00 +0.036 C BRANCH 25 26 ATOM 26 C LIG 1 5.992 -0.260 0.159 0.00 0.00 -0.047 A ATOM 27 C LIG 1 7.316 -0.566 0.501 0.00 0.00 +0.003 A ATOM 28 C LIG 1 8.019 0.240 1.398 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.405 1.357 1.963 0.00 0.00 +0.000 A ATOM 30 C LIG 1 6.088 1.668 1.632 0.00 0.00 +0.000 A ATOM 31 C LIG 1 5.384 0.864 0.735 0.00 0.00 +0.003 A ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 3 17 BRANCH 3 32 ATOM 32 C LIG 1 -1.258 1.588 -1.288 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 -1.738 2.851 -0.608 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -1.319 3.195 0.685 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -1.773 4.368 1.291 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.640 5.217 0.608 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.051 4.897 -0.684 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.599 3.725 -1.291 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 3 32 TORSDOF 9