REMARK Name = BDB012494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.738 0.680 -0.512 0.00 0.00 -0.342 N ATOM 2 C LIG 1 0.391 0.778 -0.567 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -0.767 -0.099 -0.300 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -1.884 0.838 -0.672 0.00 0.00 -0.253 N ATOM 5 C LIG 1 -1.389 2.130 -1.036 0.00 0.00 +0.254 C ATOM 6 O LIG 1 -1.994 3.135 -1.371 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 0.044 2.034 -0.959 0.00 0.00 +0.063 A ATOM 8 C LIG 1 1.217 2.786 -1.140 0.00 0.00 -0.020 A ATOM 9 C LIG 1 1.312 4.208 -1.551 0.00 0.00 +0.046 C ATOM 10 C LIG 1 2.263 1.915 -0.837 0.00 0.00 +0.090 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -3.231 0.467 -0.701 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -4.237 1.343 -0.907 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -5.558 0.909 -0.913 0.00 0.00 -0.285 N ATOM 14 C LIG 1 -5.934 -0.405 -0.716 0.00 0.00 +0.164 A ATOM 15 N LIG 1 -7.245 -0.501 -0.774 0.00 0.00 -0.129 NA ATOM 16 N LIG 1 -7.750 0.755 -1.011 0.00 0.00 -0.134 NA ATOM 17 C LIG 1 -4.907 -1.376 -0.504 0.00 0.00 -0.004 A ATOM 18 C LIG 1 -5.218 -2.836 -0.293 0.00 0.00 +0.047 C ATOM 19 C LIG 1 -6.739 1.597 -1.094 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -6.824 3.053 -1.342 0.00 0.00 +0.088 C ATOM 21 C LIG 1 -3.623 -0.940 -0.505 0.00 0.00 +0.032 A ENDBRANCH 4 11 BRANCH 3 22 ATOM 22 C LIG 1 -0.810 -0.564 1.148 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.061 0.329 2.206 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -1.075 -0.118 3.530 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -0.833 -1.459 3.811 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -0.848 -2.008 5.441 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -0.575 -2.359 2.780 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -0.562 -1.914 1.456 0.00 0.00 +0.007 A ENDBRANCH 3 22 BRANCH 1 32 ATOM 29 C LIG 1 5.660 -1.051 0.917 0.00 0.00 +0.403 C ATOM 30 N LIG 1 4.360 -1.008 0.502 0.00 0.00 -0.263 N ATOM 31 C LIG 1 3.832 -0.740 -0.828 0.00 0.00 +0.137 C ATOM 32 C LIG 1 2.477 -0.534 -0.132 0.00 0.00 +0.122 C ATOM 33 C LIG 1 3.239 -0.390 1.194 0.00 0.00 +0.137 C ATOM 34 O LIG 1 6.011 -0.888 2.078 0.00 0.00 -0.226 OA BRANCH 29 35 ATOM 35 O LIG 1 6.499 -1.305 -0.122 0.00 0.00 -0.451 OA BRANCH 35 37 ATOM 36 C LIG 1 8.255 -2.786 0.643 0.00 0.00 +0.048 C ATOM 37 C LIG 1 7.894 -1.379 0.205 0.00 0.00 +0.230 C ENDBRANCH 35 37 ENDBRANCH 29 35 ENDBRANCH 1 32 TORSDOF 5