REMARK Name = BDB039765 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.091 -1.213 2.767 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -1.781 -2.467 3.417 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.893 -0.210 3.443 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.823 -1.460 1.172 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -3.437 -2.674 0.845 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.997 -2.851 -0.424 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -3.920 -1.835 -1.375 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -3.316 -0.622 -1.051 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -2.797 -0.414 0.233 0.00 0.00 +0.151 A BRANCH 5 10 ATOM 10 O LIG 1 -3.581 -3.655 1.792 0.00 0.00 -0.487 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.138 -4.983 1.429 0.00 0.00 +0.174 C ATOM 12 C LIG 1 -2.895 -5.939 2.626 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -1.713 -6.526 1.832 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -1.636 -5.180 1.090 0.00 0.00 +0.045 C ENDBRANCH 10 11 ENDBRANCH 5 10 BRANCH 9 15 ATOM 15 O LIG 1 -2.198 0.774 0.567 0.00 0.00 -0.485 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.942 1.953 0.224 0.00 0.00 +0.264 C BRANCH 16 17 ATOM 17 C LIG 1 -2.326 2.705 -0.934 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -3.118 3.604 -1.667 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -2.571 4.339 -2.721 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.223 4.194 -3.048 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -0.422 3.314 -2.323 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.969 2.577 -1.270 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 4 BRANCH 1 24 ATOM 23 C LIG 1 0.293 -0.933 1.527 0.00 0.00 +0.298 C ATOM 24 N LIG 1 -0.630 -0.466 2.472 0.00 0.00 -0.179 N ATOM 25 H LIG 1 -0.676 0.518 2.702 0.00 0.00 +0.177 HD ATOM 26 O LIG 1 0.202 -2.035 1.007 0.00 0.00 -0.265 OA BRANCH 23 32 ATOM 27 C LIG 1 4.704 2.148 -1.075 0.00 0.00 +0.033 A ATOM 28 C LIG 1 3.894 0.995 -1.057 0.00 0.00 +0.070 A ATOM 29 C LIG 1 2.940 0.858 -0.047 0.00 0.00 +0.138 A ATOM 30 C LIG 1 2.722 1.790 0.950 0.00 0.00 +0.021 A ATOM 31 C LIG 1 1.680 1.262 1.756 0.00 0.00 +0.063 A ATOM 32 C LIG 1 1.310 0.047 1.198 0.00 0.00 +0.192 A ATOM 33 C LIG 1 3.500 2.952 0.946 0.00 0.00 +0.013 A ATOM 34 O LIG 1 2.094 -0.196 0.098 0.00 0.00 -0.450 OA ATOM 35 C LIG 1 4.468 3.109 -0.068 0.00 0.00 +0.024 A BRANCH 27 37 ATOM 36 C LIG 1 6.643 3.429 -1.930 0.00 0.00 +0.129 C ATOM 37 N LIG 1 5.673 2.346 -2.070 0.00 0.00 -0.336 N ATOM 38 C LIG 1 6.100 1.206 -2.882 0.00 0.00 +0.129 C ENDBRANCH 27 37 ENDBRANCH 23 32 ENDBRANCH 1 24 TORSDOF 9