REMARK Name = BDB062800 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.743 -1.645 -3.071 0.00 0.00 -0.194 N ENDROOT BRANCH 1 8 ATOM 2 C LIG 1 -4.447 -2.060 0.156 0.00 0.00 +0.060 A ATOM 3 C LIG 1 -3.428 -1.078 0.275 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -2.497 -0.907 -0.786 0.00 0.00 +0.007 A ATOM 5 C LIG 1 -1.509 0.099 -0.644 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -1.425 0.905 0.492 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.326 0.727 1.526 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -2.609 -1.744 -1.930 0.00 0.00 +0.060 A ATOM 9 C LIG 1 -3.603 -2.723 -2.004 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -3.312 -0.253 1.420 0.00 0.00 +0.010 A ATOM 11 C LIG 1 -4.511 -2.885 -0.967 0.00 0.00 +0.027 A BRANCH 2 12 ATOM 12 N LIG 1 -5.441 -2.190 1.200 0.00 0.00 -0.194 N BRANCH 12 13 ATOM 13 S LIG 1 -7.015 -1.652 0.815 0.00 0.00 +0.075 S ATOM 14 O LIG 1 -7.460 -2.282 -0.409 0.00 0.00 -0.150 OA ATOM 15 O LIG 1 -7.814 -1.779 2.022 0.00 0.00 -0.150 OA BRANCH 13 19 ATOM 16 C LIG 1 -6.437 2.810 0.023 0.00 0.00 +0.120 A ATOM 17 C LIG 1 -6.679 2.353 1.321 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -6.859 0.987 1.563 0.00 0.00 +0.032 A ATOM 19 C LIG 1 -6.785 0.080 0.502 0.00 0.00 +0.109 A ATOM 20 C LIG 1 -6.564 0.528 -0.801 0.00 0.00 +0.032 A ATOM 21 C LIG 1 -6.379 1.892 -1.031 0.00 0.00 +0.047 A BRANCH 16 23 ATOM 22 C LIG 1 -6.383 5.098 0.671 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -6.237 4.112 -0.344 0.00 0.00 -0.495 OA ENDBRANCH 16 23 ENDBRANCH 13 19 ENDBRANCH 12 13 BRANCH 12 24 ATOM 24 C LIG 1 -5.363 -3.415 2.034 0.00 0.00 +0.227 C BRANCH 24 25 ATOM 25 C LIG 1 -6.216 -4.583 1.576 0.00 0.00 +0.230 C ATOM 26 O LIG 1 -5.806 -5.458 0.822 0.00 0.00 -0.274 OA ATOM 27 N LIG 1 -7.489 -4.629 2.072 0.00 0.00 -0.328 N ATOM 28 H LIG 1 -8.098 -5.324 1.655 0.00 0.00 +0.145 HD ATOM 29 H LIG 1 -7.942 -3.772 2.386 0.00 0.00 +0.145 HD ENDBRANCH 24 25 ENDBRANCH 12 24 ENDBRANCH 2 12 ENDBRANCH 1 8 BRANCH 1 30 ATOM 30 S LIG 1 -0.467 -2.735 -3.243 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -0.828 -4.014 -2.673 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.005 -2.651 -4.616 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 0.810 -2.046 -2.216 0.00 0.00 +0.109 A ATOM 34 C LIG 1 1.769 -1.199 -2.775 0.00 0.00 +0.030 A ATOM 35 C LIG 1 2.790 -0.681 -1.971 0.00 0.00 +0.025 A ATOM 36 C LIG 1 2.870 -1.017 -0.618 0.00 0.00 +0.033 A ATOM 37 C LIG 1 1.912 -1.887 -0.076 0.00 0.00 +0.025 A ATOM 38 C LIG 1 0.889 -2.410 -0.872 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 3.871 -0.542 0.255 0.00 0.00 -0.285 N ATOM 40 H LIG 1 3.820 -0.873 1.210 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 4.922 0.310 -0.051 0.00 0.00 +0.217 C ATOM 42 O LIG 1 5.156 0.814 -1.144 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 5.791 0.575 1.169 0.00 0.00 +0.097 C BRANCH 43 44 ATOM 44 C LIG 1 6.989 1.469 0.851 0.00 0.00 +0.024 C BRANCH 44 45 ATOM 45 C LIG 1 7.817 1.744 2.113 0.00 0.00 +0.085 C BRANCH 45 46 ATOM 46 N LIG 1 8.936 2.660 1.853 0.00 0.00 -0.301 NA ATOM 47 C LIG 1 10.061 2.024 1.137 0.00 0.00 +0.095 C ATOM 48 C LIG 1 11.220 1.524 2.008 0.00 0.00 +0.084 C ATOM 49 S LIG 1 12.090 2.877 2.870 0.00 0.00 -0.158 S ATOM 50 C LIG 1 10.703 4.056 3.010 0.00 0.00 +0.084 C ATOM 51 C LIG 1 9.352 3.339 3.098 0.00 0.00 +0.095 C ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 1 52 ATOM 52 C LIG 1 -1.785 -0.431 -3.907 0.00 0.00 +0.227 C BRANCH 52 53 ATOM 53 C LIG 1 -2.556 -0.711 -5.188 0.00 0.00 +0.230 C ATOM 54 O LIG 1 -3.727 -0.382 -5.355 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 -1.862 -1.346 -6.179 0.00 0.00 -0.328 N ATOM 56 H LIG 1 -2.409 -1.657 -6.972 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 -1.067 -1.935 -5.928 0.00 0.00 +0.145 HD ENDBRANCH 52 53 ENDBRANCH 1 52 TORSDOF 16