REMARK Name = BDB050306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.408 -2.698 5.190 0.00 0.00 -0.050 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -2.297 -0.779 0.550 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.880 0.364 1.229 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -1.366 0.259 2.533 0.00 0.00 +0.002 A ATOM 5 C LIG 1 -1.274 -1.020 3.130 0.00 0.00 +0.085 A ATOM 6 C LIG 1 -0.690 -1.100 4.407 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -0.264 0.051 5.090 0.00 0.00 +0.018 A ATOM 8 C LIG 1 -0.386 1.302 4.497 0.00 0.00 +0.002 A ATOM 9 N LIG 1 -1.707 -2.122 2.468 0.00 0.00 -0.253 NA ATOM 10 C LIG 1 -0.928 1.404 3.220 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -2.184 -1.989 1.208 0.00 0.00 +0.124 A BRANCH 2 13 ATOM 12 O LIG 1 -2.733 -1.784 -1.518 0.00 0.00 -0.270 OA ATOM 13 C LIG 1 -2.822 -0.773 -0.832 0.00 0.00 +0.246 C ATOM 14 N LIG 1 -3.421 0.391 -1.257 0.00 0.00 -0.307 N ATOM 15 H LIG 1 -3.608 1.137 -0.604 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.062 0.491 -2.553 0.00 0.00 +0.139 C BRANCH 16 17 ATOM 17 C LIG 1 -5.526 0.812 -2.387 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -6.020 2.091 -2.674 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -7.372 2.383 -2.493 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.240 1.399 -2.018 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.760 0.123 -1.729 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.409 -0.169 -1.911 0.00 0.00 +0.005 A ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 1.560 -3.058 4.670 0.00 0.00 -0.050 S BRANCH 23 24 ATOM 24 C LIG 1 1.392 -3.483 2.927 0.00 0.00 +0.045 A ATOM 25 C LIG 1 1.655 -2.525 1.931 0.00 0.00 +0.085 A ATOM 26 C LIG 1 1.400 -2.893 0.588 0.00 0.00 +0.002 A ATOM 27 C LIG 1 1.605 -1.942 -0.425 0.00 0.00 +0.024 A ATOM 28 C LIG 1 2.087 -0.680 -0.102 0.00 0.00 +0.055 A ATOM 29 C LIG 1 2.314 -0.397 1.230 0.00 0.00 +0.124 A ATOM 30 C LIG 1 0.942 -4.182 0.272 0.00 0.00 +0.010 A ATOM 31 C LIG 1 0.732 -5.123 1.274 0.00 0.00 +0.002 A ATOM 32 N LIG 1 2.114 -1.283 2.231 0.00 0.00 -0.253 NA ATOM 33 C LIG 1 0.952 -4.774 2.600 0.00 0.00 +0.018 A BRANCH 28 34 ATOM 34 C LIG 1 2.336 0.313 -1.165 0.00 0.00 +0.246 C ATOM 35 N LIG 1 3.438 1.120 -0.993 0.00 0.00 -0.307 N ATOM 36 H LIG 1 4.075 0.965 -0.224 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 1.607 0.358 -2.146 0.00 0.00 -0.270 OA BRANCH 35 38 ATOM 38 C LIG 1 3.838 2.073 -2.004 0.00 0.00 +0.139 C BRANCH 38 39 ATOM 39 C LIG 1 5.314 2.355 -1.896 0.00 0.00 -0.030 A ATOM 40 C LIG 1 5.784 3.530 -1.288 0.00 0.00 +0.005 A ATOM 41 C LIG 1 7.157 3.758 -1.158 0.00 0.00 +0.000 A ATOM 42 C LIG 1 8.070 2.815 -1.625 0.00 0.00 +0.000 A ATOM 43 C LIG 1 7.615 1.645 -2.232 0.00 0.00 +0.000 A ATOM 44 C LIG 1 6.244 1.414 -2.366 0.00 0.00 +0.005 A ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9