REMARK Name = BDB042911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.035 0.489 -1.520 0.00 0.00 +0.280 A ATOM 2 C LIG 1 3.330 1.174 -0.516 0.00 0.00 +0.187 A ATOM 3 N LIG 1 3.635 2.461 -0.233 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 4.567 3.030 -1.013 0.00 0.00 +0.247 A ATOM 5 N LIG 1 5.217 2.430 -2.025 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 4.946 1.130 -2.284 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.269 0.575 0.183 0.00 0.00 -0.310 N ATOM 8 C LIG 1 1.016 0.570 -0.608 0.00 0.00 +0.116 C ATOM 9 C LIG 1 -0.101 0.719 0.437 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.414 -0.062 0.190 0.00 0.00 +0.094 C ATOM 11 N LIG 1 -1.902 1.116 -0.584 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 -1.006 1.968 0.250 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.578 0.576 1.793 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.970 1.131 1.506 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 -3.340 1.398 -0.311 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 -3.688 2.823 -0.862 0.00 0.00 -0.000 C ATOM 17 C LIG 1 -4.947 3.432 -0.235 0.00 0.00 +0.009 C ATOM 18 C LIG 1 -3.752 2.902 -2.389 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 -4.164 0.231 -0.925 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 -5.676 0.299 -0.691 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 -6.399 -1.020 -1.005 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 -6.002 -2.100 -0.088 0.00 0.00 -0.300 NA ATOM 23 C LIG 1 -5.568 -3.284 -0.831 0.00 0.00 +0.105 C BRANCH 22 24 ATOM 24 C LIG 1 -6.998 -2.436 0.963 0.00 0.00 +0.079 C ATOM 25 C LIG 1 -8.318 -3.031 0.447 0.00 0.00 +0.026 C BRANCH 24 26 ATOM 26 C LIG 1 -7.267 -1.274 1.956 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 O LIG 1 -8.179 -0.312 1.423 0.00 0.00 -0.381 OA ATOM 28 C LIG 1 -8.386 0.768 2.322 0.00 0.00 +0.194 C ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 29 ATOM 29 O LIG 1 3.831 -0.837 -1.839 0.00 0.00 -0.434 OA BRANCH 29 31 ATOM 30 C LIG 1 5.350 -1.989 -0.282 0.00 0.00 +0.082 A ATOM 31 C LIG 1 4.085 -1.748 -0.837 0.00 0.00 +0.143 A ATOM 32 C LIG 1 2.998 -2.535 -0.428 0.00 0.00 +0.050 A ATOM 33 C LIG 1 3.158 -3.503 0.564 0.00 0.00 +0.042 A ATOM 34 C LIG 1 4.413 -3.715 1.117 0.00 0.00 +0.124 A ATOM 35 F LIG 1 4.571 -4.659 2.053 0.00 0.00 -0.205 F ATOM 36 C LIG 1 5.514 -2.985 0.691 0.00 0.00 +0.055 A BRANCH 30 38 ATOM 37 N LIG 1 7.308 -0.487 0.013 0.00 0.00 -0.295 N ATOM 38 C LIG 1 6.584 -1.374 -0.804 0.00 0.00 +0.250 C ATOM 39 O LIG 1 6.962 -1.762 -1.907 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 8.598 -0.004 -0.531 0.00 0.00 +0.070 C ATOM 41 C LIG 1 8.404 1.198 -1.459 0.00 0.00 +0.028 C ATOM 42 C LIG 1 9.648 0.309 0.534 0.00 0.00 +0.028 C ENDBRANCH 37 40 BRANCH 37 44 ATOM 43 C LIG 1 7.051 -0.322 2.505 0.00 0.00 +0.024 C ATOM 44 C LIG 1 6.687 0.233 1.136 0.00 0.00 +0.105 C ENDBRANCH 37 44 ENDBRANCH 30 38 ENDBRANCH 29 31 ENDBRANCH 1 29 TORSDOF 15