REMARK Name = BDB045230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.959 -0.230 -0.176 0.00 0.00 +0.050 C ATOM 2 C LIG 1 -2.291 0.439 0.166 0.00 0.00 +0.138 C ATOM 3 C LIG 1 -3.067 0.386 -1.161 0.00 0.00 +0.112 C ATOM 4 N LIG 1 -2.140 -0.117 -2.196 0.00 0.00 -0.313 NA ATOM 5 H LIG 1 -2.278 -1.126 -2.270 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 -0.796 0.118 -1.645 0.00 0.00 +0.088 C ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 0.174 0.263 0.723 0.00 0.00 +0.115 C BRANCH 7 9 ATOM 8 C LIG 1 2.349 0.234 -0.369 0.00 0.00 +0.247 C ATOM 9 N LIG 1 1.452 -0.422 0.479 0.00 0.00 -0.295 N ATOM 10 O LIG 1 2.090 1.295 -0.935 0.00 0.00 -0.270 OA BRANCH 8 15 ATOM 11 C LIG 1 6.022 -0.446 -0.044 0.00 0.00 +0.163 A ATOM 12 C LIG 1 6.273 -1.194 -1.211 0.00 0.00 +0.162 A ATOM 13 C LIG 1 5.222 -1.452 -2.100 0.00 0.00 +0.050 A ATOM 14 C LIG 1 3.931 -0.997 -1.818 0.00 0.00 +0.017 A ATOM 15 C LIG 1 3.686 -0.313 -0.626 0.00 0.00 +0.041 A ATOM 16 C LIG 1 4.729 -0.005 0.248 0.00 0.00 +0.062 A BRANCH 12 17 ATOM 17 O LIG 1 7.572 -1.595 -1.400 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 7.856 -2.376 -2.552 0.00 0.00 +0.277 C ENDBRANCH 12 17 BRANCH 11 19 ATOM 19 O LIG 1 7.077 -0.233 0.807 0.00 0.00 -0.488 OA BRANCH 19 20 ATOM 20 C LIG 1 7.138 1.087 1.362 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 8.574 1.356 1.807 0.00 0.00 +0.069 C BRANCH 21 22 ATOM 22 C LIG 1 9.533 1.438 0.624 0.00 0.00 +0.163 C BRANCH 22 24 ATOM 23 C LIG 1 10.063 2.716 -1.281 0.00 0.00 +0.193 C ATOM 24 O LIG 1 9.229 2.609 -0.137 0.00 0.00 -0.383 OA ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 11 19 ENDBRANCH 8 15 BRANCH 9 25 ATOM 25 C LIG 1 1.591 -1.768 1.085 0.00 0.00 +0.070 C ATOM 26 C LIG 1 1.670 -2.897 0.059 0.00 0.00 +0.028 C ATOM 27 C LIG 1 2.706 -1.864 2.124 0.00 0.00 +0.028 C ENDBRANCH 9 25 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 2 28 ATOM 28 O LIG 1 -2.929 -0.314 1.200 0.00 0.00 -0.370 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.640 0.494 2.142 0.00 0.00 +0.195 C BRANCH 29 30 ATOM 30 C LIG 1 -4.881 1.125 1.564 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -5.878 0.326 0.979 0.00 0.00 +0.014 A ATOM 32 C LIG 1 -7.038 0.891 0.423 0.00 0.00 -0.014 A ATOM 33 C LIG 1 -7.191 2.284 0.486 0.00 0.00 +0.008 A ATOM 34 C LIG 1 -6.215 3.088 1.078 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -5.064 2.512 1.612 0.00 0.00 +0.006 A BRANCH 32 36 ATOM 36 C LIG 1 -8.048 0.045 -0.242 0.00 0.00 +0.024 A ATOM 37 C LIG 1 -9.382 -0.057 0.217 0.00 0.00 +0.128 A ATOM 38 C LIG 1 -10.293 -0.870 -0.471 0.00 0.00 +0.046 A ATOM 39 C LIG 1 -9.897 -1.584 -1.605 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -8.589 -1.493 -2.063 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -7.674 -0.685 -1.387 0.00 0.00 +0.012 A BRANCH 37 42 ATOM 42 O LIG 1 -9.695 0.664 1.344 0.00 0.00 -0.495 OA ATOM 43 C LIG 1 -11.012 0.540 1.862 0.00 0.00 +0.277 C ENDBRANCH 37 42 ENDBRANCH 32 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 15