REMARK Name = BDB042901 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.599 -0.054 1.347 0.00 0.00 +0.187 A ATOM 2 C LIG 1 -3.896 0.463 1.469 0.00 0.00 +0.280 A ATOM 3 N LIG 1 -4.886 -0.243 2.069 0.00 0.00 -0.106 NA ATOM 4 N LIG 1 -4.603 -1.473 2.544 0.00 0.00 -0.134 NA ATOM 5 C LIG 1 -3.346 -1.937 2.401 0.00 0.00 +0.247 A ATOM 6 N LIG 1 -2.321 -1.284 1.828 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 11 ATOM 7 N LIG 1 2.544 -0.519 0.520 0.00 0.00 -0.298 NA ATOM 8 C LIG 1 2.027 0.849 0.631 0.00 0.00 +0.094 C ATOM 9 C LIG 1 0.738 0.242 1.262 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -0.397 -0.061 0.273 0.00 0.00 +0.116 C ATOM 11 N LIG 1 -1.567 0.712 0.753 0.00 0.00 -0.310 N ATOM 12 C LIG 1 -1.068 1.733 1.692 0.00 0.00 +0.107 C ATOM 13 C LIG 1 0.113 1.058 2.388 0.00 0.00 +0.030 C ATOM 14 C LIG 1 1.675 -0.941 1.635 0.00 0.00 +0.094 C BRANCH 7 15 ATOM 15 C LIG 1 3.988 -0.728 0.759 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 4.667 0.063 1.933 0.00 0.00 -0.000 C ATOM 17 C LIG 1 5.738 -0.785 2.634 0.00 0.00 +0.009 C ATOM 18 C LIG 1 5.273 1.433 1.564 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 4.664 -0.576 -0.633 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.085 -1.140 -0.719 0.00 0.00 +0.017 C BRANCH 20 21 ATOM 21 C LIG 1 6.590 -1.143 -2.171 0.00 0.00 +0.084 C BRANCH 21 22 ATOM 22 N LIG 1 7.997 -1.525 -2.369 0.00 0.00 -0.306 NA ATOM 23 C LIG 1 8.249 -2.915 -1.994 0.00 0.00 +0.104 C BRANCH 22 25 ATOM 24 C LIG 1 8.878 0.821 -2.182 0.00 0.00 +0.020 C ATOM 25 C LIG 1 8.980 -0.629 -1.733 0.00 0.00 +0.081 C ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 2 26 ATOM 26 O LIG 1 -4.154 1.731 0.959 0.00 0.00 -0.434 OA BRANCH 26 27 ATOM 27 C LIG 1 -5.473 2.117 0.943 0.00 0.00 +0.143 A ATOM 28 C LIG 1 -6.230 2.025 -0.234 0.00 0.00 +0.082 A ATOM 29 C LIG 1 -7.560 2.467 -0.259 0.00 0.00 +0.055 A ATOM 30 C LIG 1 -8.123 2.983 0.910 0.00 0.00 +0.124 A ATOM 31 F LIG 1 -9.406 3.386 0.903 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -7.379 3.089 2.084 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -6.044 2.670 2.101 0.00 0.00 +0.050 A BRANCH 28 34 ATOM 34 C LIG 1 -5.644 1.515 -1.484 0.00 0.00 +0.250 C ATOM 35 N LIG 1 -5.871 0.178 -1.849 0.00 0.00 -0.295 N ATOM 36 O LIG 1 -5.015 2.317 -2.175 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -6.586 -0.810 -1.002 0.00 0.00 +0.070 C ATOM 38 C LIG 1 -7.974 -1.138 -1.553 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -5.774 -2.086 -0.785 0.00 0.00 +0.028 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -5.395 -0.217 -3.181 0.00 0.00 +0.105 C ATOM 41 C LIG 1 -6.324 0.241 -4.298 0.00 0.00 +0.024 C ENDBRANCH 35 40 ENDBRANCH 28 34 ENDBRANCH 26 27 ENDBRANCH 2 26 TORSDOF 13