REMARK Name = BDB062061 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.472 -0.883 0.970 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.507 0.110 0.801 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.245 0.168 -0.379 0.00 0.00 +0.145 A ATOM 4 C LIG 1 0.003 -0.772 -1.402 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.978 -1.758 -1.217 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.707 -1.819 -0.032 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.793 -0.860 -2.599 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -2.036 -2.031 -2.598 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -1.486 -3.304 -2.176 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -2.761 -1.933 -3.849 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -3.147 -1.496 -1.310 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -2.962 -1.967 -0.007 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -3.862 -1.597 0.996 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.971 -0.776 0.712 0.00 0.00 -0.018 A ATOM 15 C LIG 1 -5.144 -0.328 -0.612 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.244 -0.688 -1.621 0.00 0.00 +0.029 A BRANCH 14 17 ATOM 17 C LIG 1 -5.933 -0.419 1.770 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -5.508 0.161 2.974 0.00 0.00 +0.008 A ATOM 19 C LIG 1 -6.425 0.492 3.974 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -7.784 0.235 3.795 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.225 -0.346 2.615 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -7.309 -0.664 1.608 0.00 0.00 +0.008 A ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 23 ATOM 23 C LIG 1 -1.086 0.395 -3.337 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 -1.135 0.200 -4.836 0.00 0.00 +0.324 C ATOM 25 O LIG 1 -1.825 0.847 -5.612 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 -0.271 -0.725 -5.308 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 -0.472 -0.772 -6.269 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 7 23 ENDBRANCH 4 7 BRANCH 3 28 ATOM 28 O LIG 1 -1.234 1.083 -0.614 0.00 0.00 -0.485 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.642 1.934 0.460 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 -2.839 2.752 0.021 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -2.898 3.337 -1.253 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -4.008 4.093 -1.635 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.062 4.288 -0.744 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.007 3.734 0.534 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.897 2.979 0.915 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 3 28 BRANCH 1 36 ATOM 36 N LIG 1 2.194 -1.035 2.199 0.00 0.00 -0.192 N BRANCH 36 37 ATOM 37 S LIG 1 3.384 0.125 2.556 0.00 0.00 +0.075 S ATOM 38 O LIG 1 3.942 -0.276 3.837 0.00 0.00 -0.150 OA ATOM 39 O LIG 1 2.837 1.449 2.389 0.00 0.00 -0.150 OA BRANCH 37 40 ATOM 40 C LIG 1 4.607 -0.158 1.311 0.00 0.00 +0.109 A ATOM 41 C LIG 1 4.612 0.621 0.151 0.00 0.00 +0.029 A ATOM 42 C LIG 1 5.607 0.420 -0.808 0.00 0.00 +0.010 A ATOM 43 C LIG 1 6.612 -0.534 -0.613 0.00 0.00 -0.018 A ATOM 44 C LIG 1 6.588 -1.308 0.568 0.00 0.00 +0.010 A ATOM 45 C LIG 1 5.591 -1.122 1.527 0.00 0.00 +0.029 A BRANCH 43 46 ATOM 46 C LIG 1 7.675 -0.719 -1.609 0.00 0.00 -0.018 A ATOM 47 C LIG 1 7.387 -1.199 -2.893 0.00 0.00 +0.008 A ATOM 48 C LIG 1 8.402 -1.375 -3.840 0.00 0.00 +0.001 A ATOM 49 C LIG 1 9.720 -1.070 -3.516 0.00 0.00 +0.000 A ATOM 50 C LIG 1 10.023 -0.589 -2.247 0.00 0.00 +0.001 A ATOM 51 C LIG 1 9.008 -0.417 -1.298 0.00 0.00 +0.008 A ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 36 37 BRANCH 36 52 ATOM 52 C LIG 1 1.402 -1.514 3.366 0.00 0.00 +0.251 C BRANCH 52 54 ATOM 53 O LIG 1 -0.340 -0.019 4.117 0.00 0.00 -0.249 OA ATOM 54 C LIG 1 0.806 -0.434 4.246 0.00 0.00 +0.324 C BRANCH 54 55 ATOM 55 O LIG 1 1.645 0.052 5.187 0.00 0.00 -0.479 OA ATOM 56 H LIG 1 2.580 -0.266 5.113 0.00 0.00 +0.295 HD ENDBRANCH 54 55 ENDBRANCH 52 54 ENDBRANCH 36 52 ENDBRANCH 1 36 TORSDOF 17