REMARK Name = BDB013515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.947 -2.750 -0.014 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.655 -1.926 -1.109 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.542 -2.054 -1.844 0.00 0.00 -0.028 A ATOM 4 C LIG 1 1.470 -3.044 -1.474 0.00 0.00 -0.046 A ATOM 5 C LIG 1 2.764 -3.254 -2.208 0.00 0.00 +0.044 C ATOM 6 C LIG 1 1.185 -3.863 -0.371 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -0.002 -3.716 0.350 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -2.220 -2.602 0.815 0.00 0.00 +0.060 C BRANCH 8 15 ATOM 9 C LIG 1 -1.436 0.547 2.920 0.00 0.00 +0.147 A ATOM 10 C LIG 1 -1.664 0.012 4.190 0.00 0.00 +0.130 A ATOM 11 C LIG 1 -2.028 -1.308 4.405 0.00 0.00 +0.117 A ATOM 12 N LIG 1 -2.164 -1.537 5.747 0.00 0.00 -0.129 NA ATOM 13 N LIG 1 -1.897 -0.404 6.388 0.00 0.00 -0.065 NA ATOM 14 C LIG 1 -2.200 -2.172 3.314 0.00 0.00 +0.036 A ATOM 15 C LIG 1 -2.007 -1.675 2.013 0.00 0.00 -0.034 A ATOM 16 N LIG 1 -1.605 0.520 5.461 0.00 0.00 -0.243 N ATOM 17 C LIG 1 -1.276 1.861 5.863 0.00 0.00 +0.175 C ATOM 18 C LIG 1 -1.634 -0.326 1.838 0.00 0.00 +0.052 A BRANCH 9 20 ATOM 19 C LIG 1 -0.370 2.210 1.626 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.069 1.859 2.817 0.00 0.00 -0.493 OA ENDBRANCH 9 20 ENDBRANCH 8 15 BRANCH 8 21 ATOM 21 C LIG 1 -3.475 -2.175 0.039 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 -3.837 -3.165 -1.024 0.00 0.00 +0.306 C ATOM 23 O LIG 1 -3.879 -2.949 -2.222 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 -4.181 -4.371 -0.536 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 -4.412 -4.891 -1.341 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 0.760 -1.081 -2.986 0.00 0.00 +0.144 C BRANCH 26 27 ATOM 27 N LIG 1 1.047 0.288 -2.483 0.00 0.00 -0.172 NA ATOM 28 S LIG 1 0.171 1.512 -3.243 0.00 0.00 +0.061 S ATOM 29 O LIG 1 0.691 1.678 -4.580 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -1.234 1.258 -2.995 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 0.667 2.911 -2.279 0.00 0.00 +0.109 A ATOM 32 C LIG 1 2.024 3.021 -1.929 0.00 0.00 -0.017 A ATOM 33 C LIG 1 2.408 4.123 -1.158 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.459 5.057 -0.725 0.00 0.00 +0.000 A ATOM 35 C LIG 1 0.115 4.911 -1.069 0.00 0.00 +0.002 A ATOM 36 C LIG 1 2.991 1.966 -2.447 0.00 0.00 +0.034 C ATOM 37 C LIG 1 4.426 2.086 -1.914 0.00 0.00 +0.014 C ATOM 38 C LIG 1 -0.289 3.838 -1.853 0.00 0.00 +0.029 A ATOM 39 C LIG 1 2.486 0.526 -2.174 0.00 0.00 +0.117 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8