REMARK Name = BDB054930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.713 3.259 0.365 0.00 0.00 -0.269 N ATOM 2 H LIG 1 -1.369 3.005 1.081 0.00 0.00 +0.156 HD ATOM 3 C LIG 1 0.051 2.238 -0.154 0.00 0.00 +0.306 C ATOM 4 N LIG 1 0.000 1.040 0.569 0.00 0.00 -0.285 N ATOM 5 O LIG 1 0.740 2.329 -1.167 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 8 ATOM 6 C LIG 1 -1.905 6.755 0.156 0.00 0.00 +0.122 A ATOM 7 C LIG 1 -1.756 5.418 0.535 0.00 0.00 +0.069 A ATOM 8 C LIG 1 -0.801 4.595 -0.087 0.00 0.00 +0.038 A ATOM 9 C LIG 1 0.008 5.134 -1.088 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -0.138 6.469 -1.471 0.00 0.00 +0.005 A ATOM 11 C LIG 1 -1.092 7.273 -0.852 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -3.643 7.181 1.726 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -2.796 7.649 0.684 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 8 BRANCH 4 14 ATOM 14 C LIG 1 0.806 -0.075 0.058 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 C LIG 1 2.269 0.017 0.507 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 3.090 -1.130 -0.029 0.00 0.00 -0.046 A ATOM 17 C LIG 1 3.680 -1.042 -1.294 0.00 0.00 +0.005 A ATOM 18 C LIG 1 4.427 -2.109 -1.801 0.00 0.00 +0.015 A ATOM 19 C LIG 1 4.599 -3.275 -1.050 0.00 0.00 +0.009 A ATOM 20 C LIG 1 3.988 -3.375 0.203 0.00 0.00 +0.015 A ATOM 21 C LIG 1 3.243 -2.307 0.712 0.00 0.00 +0.005 A BRANCH 19 22 ATOM 22 S LIG 1 5.555 -4.610 -1.747 0.00 0.00 -0.108 S BRANCH 22 23 ATOM 23 C LIG 1 7.066 -4.635 -0.654 0.00 0.00 +0.112 C ATOM 24 C LIG 1 7.639 -3.229 -0.446 0.00 0.00 +0.034 C ATOM 25 C LIG 1 8.109 -5.511 -1.361 0.00 0.00 +0.034 C BRANCH 23 26 ATOM 26 C LIG 1 6.741 -5.303 0.688 0.00 0.00 +0.321 C ATOM 27 O LIG 1 7.297 -5.038 1.745 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 5.806 -6.284 0.612 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 5.430 -6.346 -0.293 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 4 14 BRANCH 4 30 ATOM 30 C LIG 1 -0.621 0.855 1.885 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 -2.119 0.534 1.809 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 -2.409 -0.831 1.180 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 -3.888 -1.232 1.245 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 -4.883 -0.273 0.549 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -6.327 -0.809 0.679 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -6.905 -1.386 -0.617 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.856 -2.124 -1.435 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.676 -1.226 -1.811 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.543 0.009 -0.920 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 4 30 TORSDOF 14