REMARK Name = BDB052120 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.773 -3.071 -0.701 0.00 0.00 +0.132 C ATOM 2 N LIG 1 -0.548 -2.438 -0.620 0.00 0.00 -0.291 N ATOM 3 C LIG 1 -1.113 -2.195 0.618 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -0.666 -2.748 1.628 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.150 -2.323 -1.938 0.00 0.00 +0.108 C ATOM 6 C LIG 1 -0.416 -3.367 -2.766 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.994 -3.316 -2.200 0.00 0.00 +0.031 C ENDROOT BRANCH 1 11 ATOM 8 C LIG 1 3.773 -1.176 0.926 0.00 0.00 +0.090 A ATOM 9 C LIG 1 2.891 -0.267 0.366 0.00 0.00 +0.095 A ATOM 10 N LIG 1 1.792 -0.820 -0.276 0.00 0.00 -0.241 NA ATOM 11 C LIG 1 1.824 -2.135 -0.154 0.00 0.00 +0.101 A ATOM 12 S LIG 1 3.192 -2.768 0.671 0.00 0.00 -0.061 S BRANCH 9 13 ATOM 13 C LIG 1 3.059 1.181 0.422 0.00 0.00 +0.010 A ATOM 14 C LIG 1 3.328 1.948 -0.745 0.00 0.00 -0.009 A ATOM 15 C LIG 1 3.457 3.354 -0.610 0.00 0.00 -0.017 A ATOM 16 C LIG 1 3.725 4.145 -1.740 0.00 0.00 +0.008 A ATOM 17 C LIG 1 3.870 3.571 -3.002 0.00 0.00 +0.001 A ATOM 18 C LIG 1 3.747 2.196 -3.153 0.00 0.00 +0.001 A ATOM 19 C LIG 1 3.315 3.954 0.651 0.00 0.00 +0.008 A ATOM 20 C LIG 1 3.045 3.190 1.784 0.00 0.00 +0.001 A ATOM 21 C LIG 1 3.480 1.396 -2.040 0.00 0.00 +0.009 A ATOM 22 C LIG 1 2.914 1.810 1.670 0.00 0.00 +0.011 A ENDBRANCH 9 13 BRANCH 8 25 ATOM 23 C LIG 1 7.270 -0.330 2.870 0.00 0.00 +0.106 C ATOM 24 C LIG 1 6.019 -0.643 2.181 0.00 0.00 -0.100 C ATOM 25 C LIG 1 4.992 -0.892 1.611 0.00 0.00 -0.057 C ENDBRANCH 8 25 ENDBRANCH 1 11 BRANCH 3 26 ATOM 26 C LIG 1 -2.340 -1.254 0.731 0.00 0.00 +0.162 C BRANCH 26 27 ATOM 27 C LIG 1 -3.686 -1.913 0.348 0.00 0.00 +0.023 C ATOM 28 C LIG 1 -3.832 -3.344 0.882 0.00 0.00 +0.034 C ATOM 29 C LIG 1 -5.152 -3.978 0.437 0.00 0.00 +0.160 C ATOM 30 O LIG 1 -6.129 -3.017 0.042 0.00 0.00 -0.380 OA ATOM 31 C LIG 1 -6.176 -1.910 0.936 0.00 0.00 +0.160 C ATOM 32 C LIG 1 -4.895 -1.087 0.835 0.00 0.00 +0.034 C ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 N LIG 1 -2.044 -0.047 -0.054 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -1.169 -0.065 -0.567 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -2.463 1.213 0.344 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -3.180 1.389 1.324 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -1.888 2.348 -0.542 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -0.503 2.755 -0.045 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -2.831 3.472 -0.736 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -2.477 4.062 -1.489 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -3.029 4.314 0.441 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 26 33 ENDBRANCH 3 26 TORSDOF 8