REMARK Name = BDB043607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.917 -0.539 0.816 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.045 -1.475 0.838 0.00 0.00 -0.304 N ATOM 3 H LIG 1 -1.817 -2.431 1.092 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -3.257 -1.164 0.281 0.00 0.00 +0.217 C ATOM 5 O LIG 1 -3.493 -0.070 -0.226 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -4.314 -2.264 0.324 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 -4.674 -2.660 1.767 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 -5.523 -1.613 2.466 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -6.926 -1.490 2.243 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -7.631 -0.454 2.908 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -9.013 -0.299 2.709 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -9.717 -1.155 1.865 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -9.047 -2.178 1.207 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -6.948 0.420 3.765 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.578 0.289 3.979 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -7.672 -2.343 1.393 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.873 -0.720 3.336 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -3.880 -3.498 -0.474 0.00 0.00 +0.109 C BRANCH 18 19 ATOM 19 C LIG 1 -3.299 -3.172 -1.839 0.00 0.00 +0.216 C ATOM 20 N LIG 1 -4.163 -2.879 -2.882 0.00 0.00 -0.297 N ATOM 21 C LIG 1 -5.577 -2.519 -2.723 0.00 0.00 +0.136 C ATOM 22 C LIG 1 -6.384 -2.794 -3.996 0.00 0.00 +0.179 C ATOM 23 O LIG 1 -5.785 -2.174 -5.140 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -4.459 -2.682 -5.341 0.00 0.00 +0.179 C ATOM 25 C LIG 1 -3.566 -2.398 -4.132 0.00 0.00 +0.136 C ATOM 26 O LIG 1 -2.075 -3.203 -1.988 0.00 0.00 -0.276 OA ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 27 ATOM 27 C LIG 1 0.341 -1.424 0.829 0.00 0.00 +0.234 C ATOM 28 N LIG 1 1.512 -1.015 0.270 0.00 0.00 -0.308 N ATOM 29 H LIG 1 2.218 -1.734 0.356 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 0.331 -2.527 1.392 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 1.785 0.088 -0.663 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 3.140 0.785 -0.324 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 O LIG 1 3.032 1.394 0.972 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 3.837 1.945 1.077 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 4.353 -0.158 -0.340 0.00 0.00 +0.129 C BRANCH 35 36 ATOM 36 C LIG 1 5.652 0.616 -0.198 0.00 0.00 +0.218 C ATOM 37 N LIG 1 6.830 -0.090 -0.370 0.00 0.00 -0.297 N ATOM 38 C LIG 1 8.116 0.590 -0.170 0.00 0.00 +0.139 C ATOM 39 C LIG 1 8.800 0.042 1.098 0.00 0.00 +0.137 C ATOM 40 O LIG 1 8.961 -1.389 0.993 0.00 0.00 -0.373 OA ATOM 41 C LIG 1 7.693 -2.048 0.841 0.00 0.00 +0.179 C ATOM 42 C LIG 1 6.956 -1.552 -0.410 0.00 0.00 +0.136 C ATOM 43 O LIG 1 5.639 1.819 0.072 0.00 0.00 -0.276 OA BRANCH 39 44 ATOM 44 C LIG 1 10.168 0.681 1.369 0.00 0.00 +0.048 C BRANCH 44 45 ATOM 45 C LIG 1 11.220 0.381 0.302 0.00 0.00 +0.080 C BRANCH 45 46 ATOM 46 N LIG 1 12.492 1.009 0.657 0.00 0.00 -0.330 NA ATOM 47 H LIG 1 13.185 0.797 -0.061 0.00 0.00 +0.118 HD ATOM 48 H LIG 1 12.390 2.023 0.669 0.00 0.00 +0.118 HD ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 49 ATOM 49 C LIG 1 1.785 -0.425 -2.121 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 0.390 -0.690 -2.723 0.00 0.00 -0.015 C ATOM 51 C LIG 1 -0.369 0.608 -3.009 0.00 0.00 +0.007 C ATOM 52 C LIG 1 0.533 -1.487 -4.022 0.00 0.00 +0.007 C ENDBRANCH 49 50 ENDBRANCH 31 49 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 53 ATOM 53 C LIG 1 -0.984 0.373 2.049 0.00 0.00 +0.032 C BRANCH 53 54 ATOM 54 C LIG 1 -0.450 1.781 1.785 0.00 0.00 +0.004 C BRANCH 54 55 ATOM 55 C LIG 1 -0.639 2.688 3.005 0.00 0.00 +0.019 C BRANCH 55 56 ATOM 56 C LIG 1 -0.061 4.088 2.789 0.00 0.00 +0.103 C BRANCH 56 57 ATOM 57 N LIG 1 -0.824 4.811 1.788 0.00 0.00 -0.323 N ATOM 58 H LIG 1 -1.808 4.559 1.745 0.00 0.00 +0.148 HD BRANCH 57 59 ATOM 59 C LIG 1 -0.629 6.120 1.431 0.00 0.00 +0.165 C ATOM 60 N LIG 1 -1.638 6.781 0.951 0.00 0.00 -0.151 NA BRANCH 60 61 ATOM 61 C LIG 1 -1.498 8.063 0.599 0.00 0.00 +0.207 C ATOM 62 N LIG 1 -1.402 9.175 0.283 0.00 0.00 -0.169 NA ENDBRANCH 60 61 BRANCH 59 64 ATOM 63 C LIG 1 1.689 6.266 0.071 0.00 0.00 +0.093 C ATOM 64 S LIG 1 0.983 6.795 1.647 0.00 0.00 -0.093 S ENDBRANCH 59 64 ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 1 53 TORSDOF 25