REMARK Name = BDB006102 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.815 0.727 0.443 0.00 0.00 -0.294 NA ATOM 2 C LIG 1 -0.470 1.326 0.431 0.00 0.00 +0.102 C ATOM 3 C LIG 1 0.550 0.785 -0.595 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.698 -0.697 -0.550 0.00 0.00 -0.175 NA ATOM 5 C LIG 1 0.696 -1.275 0.810 0.00 0.00 +0.111 C ATOM 6 C LIG 1 -0.731 -1.399 1.358 0.00 0.00 +0.032 C ATOM 7 C LIG 1 -1.831 -0.743 0.515 0.00 0.00 +0.086 C ENDROOT BRANCH 4 8 ATOM 8 S LIG 1 1.730 -1.390 -1.707 0.00 0.00 +0.061 S ATOM 9 O LIG 1 1.501 -0.714 -2.967 0.00 0.00 -0.153 OA ATOM 10 O LIG 1 1.618 -2.830 -1.604 0.00 0.00 -0.153 OA BRANCH 8 11 ATOM 11 C LIG 1 3.352 -0.932 -1.136 0.00 0.00 +0.106 A ATOM 12 C LIG 1 4.032 -1.762 -0.243 0.00 0.00 +0.029 A ATOM 13 C LIG 1 5.314 -1.409 0.188 0.00 0.00 +0.010 A ATOM 14 C LIG 1 5.940 -0.239 -0.277 0.00 0.00 -0.018 A ATOM 15 C LIG 1 5.245 0.566 -1.197 0.00 0.00 +0.010 A ATOM 16 C LIG 1 3.962 0.222 -1.633 0.00 0.00 +0.029 A BRANCH 14 17 ATOM 17 C LIG 1 7.292 0.127 0.178 0.00 0.00 -0.018 A ATOM 18 C LIG 1 8.321 0.384 -0.743 0.00 0.00 +0.008 A ATOM 19 C LIG 1 9.604 0.731 -0.312 0.00 0.00 +0.001 A ATOM 20 C LIG 1 9.880 0.828 1.049 0.00 0.00 +0.000 A ATOM 21 C LIG 1 8.874 0.577 1.979 0.00 0.00 +0.001 A ATOM 22 C LIG 1 7.592 0.229 1.547 0.00 0.00 +0.008 A ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 4 8 BRANCH 1 23 ATOM 23 C LIG 1 -2.626 1.238 -0.684 0.00 0.00 +0.158 C BRANCH 23 30 ATOM 24 O LIG 1 -9.786 -1.626 -0.429 0.00 0.00 -0.266 OA ATOM 25 C LIG 1 -8.614 -1.287 -0.554 0.00 0.00 +0.273 A ATOM 26 C LIG 1 -8.114 -0.045 0.050 0.00 0.00 +0.053 A ATOM 27 C LIG 1 -6.781 0.272 -0.133 0.00 0.00 +0.057 A ATOM 28 C LIG 1 -6.204 1.431 0.402 0.00 0.00 +0.077 A ATOM 29 N LIG 1 -4.840 1.763 0.224 0.00 0.00 -0.232 NA ATOM 30 C LIG 1 -4.112 0.931 -0.476 0.00 0.00 +0.123 A ATOM 31 N LIG 1 -4.630 -0.219 -1.034 0.00 0.00 -0.325 N ATOM 32 H LIG 1 -4.021 -0.835 -1.556 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -7.025 2.281 1.144 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -8.380 1.976 1.339 0.00 0.00 +0.003 A ATOM 35 C LIG 1 -5.929 -0.629 -0.913 0.00 0.00 +0.162 A ATOM 36 N LIG 1 -6.372 -1.729 -1.447 0.00 0.00 -0.153 NA ATOM 37 C LIG 1 -8.928 0.811 0.792 0.00 0.00 +0.014 A ATOM 38 N LIG 1 -7.694 -2.035 -1.259 0.00 0.00 -0.241 N ATOM 39 H LIG 1 -8.023 -2.897 -1.684 0.00 0.00 +0.192 HD ENDBRANCH 23 30 ENDBRANCH 1 23 TORSDOF 5