REMARK Name = BDB020328 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.436 1.014 0.368 0.00 0.00 +0.141 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.895 0.892 1.168 0.00 0.00 +0.233 C ATOM 3 N LIG 1 -2.100 0.721 0.490 0.00 0.00 -0.286 N ATOM 4 C LIG 1 -3.247 0.331 1.334 0.00 0.00 +0.179 C ATOM 5 C LIG 1 -4.615 0.624 0.693 0.00 0.00 +0.139 C ATOM 6 N LIG 1 -4.676 0.229 -0.719 0.00 0.00 -0.298 N ATOM 7 C LIG 1 -5.736 -0.421 -1.338 0.00 0.00 +0.216 C ATOM 8 O LIG 1 -5.781 -0.556 -2.561 0.00 0.00 -0.276 OA ATOM 9 C LIG 1 -3.581 0.743 -1.536 0.00 0.00 +0.127 C ATOM 10 C LIG 1 -2.207 0.401 -0.942 0.00 0.00 +0.127 C ATOM 11 O LIG 1 -0.878 0.980 2.405 0.00 0.00 -0.274 OA BRANCH 4 12 ATOM 12 C LIG 1 -3.193 -1.170 1.704 0.00 0.00 +0.235 C ATOM 13 N LIG 1 -3.697 -1.458 2.958 0.00 0.00 -0.309 N ATOM 14 H LIG 1 -3.639 -0.728 3.657 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 -2.806 -2.046 0.934 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 -3.642 -2.818 3.445 0.00 0.00 +0.146 C BRANCH 16 17 ATOM 17 C LIG 1 -4.380 -2.883 4.742 0.00 0.00 +0.007 A ATOM 18 S LIG 1 -6.068 -3.182 4.763 0.00 0.00 -0.100 S ATOM 19 C LIG 1 -6.125 -3.102 6.470 0.00 0.00 +0.045 A ATOM 20 C LIG 1 -4.888 -2.850 7.018 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -3.878 -2.724 6.020 0.00 0.00 +0.013 A ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 4 12 BRANCH 7 22 ATOM 22 C LIG 1 -6.836 -0.955 -0.425 0.00 0.00 +0.099 C BRANCH 22 23 ATOM 23 C LIG 1 -7.951 -1.763 -1.095 0.00 0.00 -0.002 C ATOM 24 C LIG 1 -7.492 -3.065 -1.759 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -8.564 -3.327 -2.805 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -8.841 -1.942 -3.367 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -8.762 -1.007 -2.161 0.00 0.00 +0.004 C ENDBRANCH 22 23 ENDBRANCH 7 22 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 1.399 0.107 1.034 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 1.457 0.371 2.021 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 2.735 0.011 0.443 0.00 0.00 +0.054 C ATOM 31 C LIG 1 3.599 -0.912 1.308 0.00 0.00 +0.019 C ATOM 32 C LIG 1 5.053 -0.981 0.817 0.00 0.00 +0.010 C ATOM 33 C LIG 1 5.218 -0.834 -0.724 0.00 0.00 -0.015 C ATOM 34 C LIG 1 6.437 -1.631 -1.218 0.00 0.00 +0.091 C ATOM 35 N LIG 1 7.548 -0.764 -0.817 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 7.154 0.582 -1.234 0.00 0.00 +0.085 C ATOM 37 C LIG 1 5.628 0.608 -1.100 0.00 0.00 +0.023 C ATOM 38 C LIG 1 3.936 -1.284 -1.434 0.00 0.00 +0.010 C ATOM 39 C LIG 1 2.690 -0.501 -1.008 0.00 0.00 +0.019 C BRANCH 35 40 ATOM 40 C LIG 1 8.836 -1.168 -1.387 0.00 0.00 +0.119 C BRANCH 40 41 ATOM 41 C LIG 1 9.331 -2.496 -0.853 0.00 0.00 -0.033 A ATOM 42 C LIG 1 9.608 -3.558 -1.724 0.00 0.00 +0.005 A ATOM 43 C LIG 1 10.070 -4.779 -1.228 0.00 0.00 +0.000 A ATOM 44 C LIG 1 10.261 -4.950 0.142 0.00 0.00 +0.000 A ATOM 45 C LIG 1 9.992 -3.900 1.018 0.00 0.00 +0.000 A ATOM 46 C LIG 1 9.531 -2.679 0.524 0.00 0.00 +0.005 A ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 28 30 ENDBRANCH 1 28 BRANCH 1 47 ATOM 47 C LIG 1 0.889 2.487 0.370 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 -0.086 3.422 -0.358 0.00 0.00 +0.003 C BRANCH 48 49 ATOM 49 C LIG 1 0.448 4.858 -0.397 0.00 0.00 +0.015 C BRANCH 49 50 ATOM 50 C LIG 1 -0.535 5.795 -1.113 0.00 0.00 +0.084 C BRANCH 50 52 ATOM 51 C LIG 1 0.155 7.872 -0.040 0.00 0.00 +0.104 C ATOM 52 N LIG 1 0.003 7.151 -1.306 0.00 0.00 -0.308 NA ATOM 53 C LIG 1 -0.871 7.913 -2.203 0.00 0.00 +0.104 C ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 15