REMARK Name = BDB025001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.924 -1.668 3.260 0.00 0.00 +0.407 C ATOM 2 N LIG 1 -4.074 -2.079 2.218 0.00 0.00 -0.234 N ATOM 3 C LIG 1 -3.848 -3.525 1.972 0.00 0.00 +0.082 C ATOM 4 C LIG 1 -5.111 -4.200 1.407 0.00 0.00 +0.028 C ATOM 5 C LIG 1 -2.692 -3.850 1.013 0.00 0.00 +0.027 C ATOM 6 C LIG 1 -1.528 -2.914 1.240 0.00 0.00 +0.041 C ATOM 7 C LIG 1 -2.018 -1.519 0.988 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.233 -0.570 0.300 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.012 -0.718 -0.248 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 0.343 0.449 -0.765 0.00 0.00 +0.117 A ATOM 11 N LIG 1 -0.687 1.360 -0.594 0.00 0.00 -0.324 N ATOM 12 C LIG 1 -1.696 0.724 0.110 0.00 0.00 +0.069 A ATOM 13 C LIG 1 -2.941 1.138 0.590 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -3.713 0.192 1.279 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -3.277 -1.124 1.493 0.00 0.00 +0.045 A ATOM 16 O LIG 1 -5.164 -0.511 3.590 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.748 2.757 -1.020 0.00 0.00 +0.090 C ATOM 18 C LIG 1 0.089 3.681 -0.113 0.00 0.00 +0.039 C ATOM 19 C LIG 1 0.456 5.015 -0.784 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -0.612 5.444 -1.798 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -0.788 4.424 -2.925 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -0.456 2.988 -2.508 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 0.648 6.086 0.274 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.181 6.935 0.561 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 1.842 6.003 0.902 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 2.425 5.286 0.590 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 -6.315 -2.364 5.027 0.00 0.00 +0.282 C ATOM 28 O LIG 1 -5.460 -2.727 3.942 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 1.643 0.740 -1.456 0.00 0.00 +0.131 C BRANCH 29 30 ATOM 30 C LIG 1 2.806 -0.168 -1.130 0.00 0.00 +0.067 A ATOM 31 N LIG 1 3.711 -0.370 -2.127 0.00 0.00 -0.253 NA ATOM 32 C LIG 1 4.794 -1.133 -1.827 0.00 0.00 +0.063 A ATOM 33 C LIG 1 5.795 -1.342 -2.929 0.00 0.00 +0.057 C ATOM 34 C LIG 1 6.756 -2.499 -2.660 0.00 0.00 +0.007 C ATOM 35 C LIG 1 7.311 -2.409 -1.243 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.181 -2.519 -0.222 0.00 0.00 +0.057 C ATOM 37 C LIG 1 5.004 -1.640 -0.542 0.00 0.00 +0.063 A ATOM 38 N LIG 1 4.122 -1.415 0.462 0.00 0.00 -0.256 NA ATOM 39 C LIG 1 3.030 -0.679 0.142 0.00 0.00 +0.134 A ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 6