REMARK Name = BDB032105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.050 -1.927 1.558 0.00 0.00 +0.056 C ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.675 -1.770 0.554 0.00 0.00 +0.074 A ATOM 3 N LIG 1 -4.816 -2.962 -0.066 0.00 0.00 -0.235 NA ATOM 4 C LIG 1 -3.729 -3.741 -0.136 0.00 0.00 +0.222 A ATOM 5 N LIG 1 -2.521 -3.455 0.366 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 -2.406 -2.272 0.998 0.00 0.00 +0.045 A ATOM 7 C LIG 1 -3.465 -1.389 1.112 0.00 0.00 +0.051 A BRANCH 2 11 ATOM 8 C LIG 1 -8.248 0.664 0.700 0.00 0.00 +0.124 A ATOM 9 C LIG 1 -8.345 -0.735 0.668 0.00 0.00 +0.006 A ATOM 10 C LIG 1 -7.170 -1.509 0.612 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -5.890 -0.925 0.605 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -5.830 0.478 0.641 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.990 1.263 0.695 0.00 0.00 +0.046 A BRANCH 8 14 ATOM 14 O LIG 1 -9.432 1.347 0.777 0.00 0.00 -0.492 OA BRANCH 14 16 ATOM 15 C LIG 1 -9.506 2.572 -1.335 0.00 0.00 +0.048 C ATOM 16 C LIG 1 -9.496 2.645 0.183 0.00 0.00 +0.225 C ENDBRANCH 14 16 ENDBRANCH 8 14 BRANCH 9 17 ATOM 17 C LIG 1 -9.694 -1.415 0.671 0.00 0.00 +0.159 C BRANCH 17 18 ATOM 18 C LIG 1 -10.479 -1.212 -0.611 0.00 0.00 +0.309 C ATOM 19 O LIG 1 -9.999 -1.082 -1.727 0.00 0.00 -0.251 OA BRANCH 18 20 ATOM 20 O LIG 1 -11.822 -1.254 -0.419 0.00 0.00 -0.480 OA ATOM 21 H LIG 1 -12.086 -1.347 0.515 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 9 17 ENDBRANCH 2 11 ENDBRANCH 1 6 BRANCH 1 22 ATOM 22 C LIG 1 -0.174 -1.240 0.509 0.00 0.00 +0.014 C BRANCH 22 23 ATOM 23 C LIG 1 1.197 -0.890 1.079 0.00 0.00 +0.077 C BRANCH 23 24 ATOM 24 C LIG 1 2.101 -0.328 0.018 0.00 0.00 +0.134 A ATOM 25 N LIG 1 2.024 0.942 -0.423 0.00 0.00 -0.280 N ATOM 26 C LIG 1 3.026 1.073 -1.359 0.00 0.00 +0.347 A ATOM 27 O LIG 1 3.337 2.083 -1.970 0.00 0.00 -0.245 OA ATOM 28 N LIG 1 3.610 -0.188 -1.448 0.00 0.00 -0.209 N ATOM 29 N LIG 1 3.020 -1.051 -0.555 0.00 0.00 -0.153 NA BRANCH 25 30 ATOM 30 C LIG 1 1.172 2.041 -0.011 0.00 0.00 +0.125 C ATOM 31 C LIG 1 0.130 2.381 -1.066 0.00 0.00 +0.027 C ENDBRANCH 25 30 BRANCH 28 32 ATOM 32 C LIG 1 4.787 -0.519 -2.212 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 C LIG 1 6.057 -0.286 -1.433 0.00 0.00 -0.026 A ATOM 34 C LIG 1 6.586 -1.288 -0.616 0.00 0.00 +0.006 A ATOM 35 C LIG 1 7.756 -1.064 0.117 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.432 0.170 0.068 0.00 0.00 -0.042 A ATOM 37 C LIG 1 7.878 1.173 -0.745 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.708 0.950 -1.480 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 9.717 0.380 0.888 0.00 0.00 -0.013 C ATOM 40 C LIG 1 9.410 0.192 2.390 0.00 0.00 +0.015 C ATOM 41 C LIG 1 10.342 1.784 0.722 0.00 0.00 +0.015 C ATOM 42 C LIG 1 10.784 -0.648 0.455 0.00 0.00 +0.015 C ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 14