REMARK Name = BDB007740 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.256 -0.180 0.736 0.00 0.00 +0.244 C ATOM 2 N LIG 1 -0.898 -0.619 1.876 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.344 -0.969 2.647 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.835 0.003 -0.328 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 7 ATOM 5 C LIG 1 3.376 0.132 -0.315 0.00 0.00 +0.028 A ATOM 6 C LIG 1 1.987 -0.077 -0.321 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.212 0.041 0.843 0.00 0.00 +0.038 A ATOM 8 C LIG 1 1.826 0.379 2.050 0.00 0.00 +0.013 A ATOM 9 C LIG 1 3.205 0.560 2.085 0.00 0.00 +0.003 A ATOM 10 C LIG 1 3.967 0.422 0.918 0.00 0.00 +0.023 A BRANCH 5 11 ATOM 11 N LIG 1 4.065 -0.077 -1.502 0.00 0.00 -0.340 N ATOM 12 H LIG 1 3.470 0.076 -2.315 0.00 0.00 +0.146 HD BRANCH 11 15 ATOM 13 N LIG 1 7.604 0.332 -0.707 0.00 0.00 -0.180 NA ATOM 14 C LIG 1 6.500 -0.615 -0.992 0.00 0.00 +0.131 C ATOM 15 C LIG 1 5.470 0.218 -1.777 0.00 0.00 +0.087 C ATOM 16 C LIG 1 5.868 1.673 -1.565 0.00 0.00 +0.040 C ATOM 17 C LIG 1 7.383 1.590 -1.438 0.00 0.00 +0.111 C BRANCH 13 19 ATOM 18 C LIG 1 9.666 -0.760 -2.086 0.00 0.00 +0.215 C ATOM 19 S LIG 1 9.155 -0.239 -0.459 0.00 0.00 +0.029 S ATOM 20 O LIG 1 9.980 0.887 -0.080 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 9.059 -1.420 0.372 0.00 0.00 -0.158 OA ENDBRANCH 13 19 ENDBRANCH 11 15 ENDBRANCH 5 11 ENDBRANCH 1 7 BRANCH 2 22 ATOM 22 C LIG 1 -2.308 -0.991 1.845 0.00 0.00 +0.137 C BRANCH 22 23 ATOM 23 C LIG 1 -3.237 0.234 1.785 0.00 0.00 +0.145 C BRANCH 23 24 ATOM 24 O LIG 1 -3.005 1.031 2.956 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -2.090 1.350 2.873 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.715 -0.222 1.730 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -5.716 0.865 1.640 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -7.090 0.330 1.685 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -7.577 -0.281 0.386 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -6.990 0.072 -0.844 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -7.480 -0.482 -2.033 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -8.561 -1.363 -2.007 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -9.156 -1.700 -0.793 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.797 0.996 -0.879 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -8.670 -1.159 0.397 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -5.577 1.725 0.455 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 9