REMARK Name = BDB006455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.975 1.865 -0.630 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.786 1.141 0.557 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -0.519 1.135 1.183 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.009 0.512 2.364 0.00 0.00 -0.022 A ATOM 5 C LIG 1 1.323 0.880 2.485 0.00 0.00 +0.020 A ATOM 6 N LIG 1 1.635 1.693 1.411 0.00 0.00 -0.339 N ATOM 7 C LIG 1 2.313 0.505 3.535 0.00 0.00 +0.064 C ATOM 8 C LIG 1 -0.766 -0.367 3.300 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.521 1.869 0.607 0.00 0.00 +0.050 A ATOM 10 C LIG 1 0.338 2.611 -0.574 0.00 0.00 +0.027 A ATOM 11 C LIG 1 -0.923 2.600 -1.177 0.00 0.00 +0.015 A ENDROOT BRANCH 1 14 ATOM 12 N LIG 1 -4.074 0.768 -1.186 0.00 0.00 -0.305 N ATOM 13 H LIG 1 -3.683 -0.064 -0.766 0.00 0.00 +0.150 HD ATOM 14 C LIG 1 -3.291 1.892 -1.325 0.00 0.00 +0.245 C ATOM 15 O LIG 1 -3.614 2.864 -1.998 0.00 0.00 -0.270 OA BRANCH 12 16 ATOM 16 C LIG 1 -5.356 0.636 -1.857 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -5.178 0.316 -3.344 0.00 0.00 +0.033 C BRANCH 16 22 ATOM 18 C LIG 1 -8.591 -3.250 1.076 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -7.743 -2.257 0.337 0.00 0.00 -0.050 A ATOM 20 C LIG 1 -7.957 -0.884 0.489 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.186 0.037 -0.224 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -6.197 -0.394 -1.121 0.00 0.00 -0.027 A ATOM 23 C LIG 1 -5.988 -1.773 -1.270 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -6.760 -2.694 -0.556 0.00 0.00 +0.004 A ENDBRANCH 16 22 ENDBRANCH 12 16 ENDBRANCH 1 14 BRANCH 6 25 ATOM 25 C LIG 1 2.933 2.330 1.181 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 3.976 1.375 0.651 0.00 0.00 -0.028 A ATOM 27 C LIG 1 3.743 0.593 -0.488 0.00 0.00 +0.006 A ATOM 28 C LIG 1 4.730 -0.270 -0.976 0.00 0.00 +0.009 A ATOM 29 C LIG 1 5.982 -0.369 -0.351 0.00 0.00 -0.018 A ATOM 30 C LIG 1 6.215 0.428 0.780 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.229 1.291 1.272 0.00 0.00 +0.006 A BRANCH 29 32 ATOM 32 C LIG 1 7.018 -1.281 -0.865 0.00 0.00 -0.018 A ATOM 33 C LIG 1 6.744 -2.643 -1.074 0.00 0.00 +0.008 A ATOM 34 C LIG 1 7.727 -3.510 -1.560 0.00 0.00 +0.001 A ATOM 35 C LIG 1 9.002 -3.028 -1.846 0.00 0.00 +0.000 A ATOM 36 C LIG 1 9.294 -1.682 -1.647 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.310 -0.816 -1.161 0.00 0.00 +0.008 A ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 6 25 TORSDOF 6