REMARK Name = BDB041571 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.753 -1.204 -0.992 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.167 -0.031 -1.497 0.00 0.00 +0.228 C ATOM 3 O LIG 1 -0.661 1.071 -1.673 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 1.255 -0.419 -1.875 0.00 0.00 +0.108 C ATOM 5 C LIG 1 1.535 -1.505 -0.823 0.00 0.00 +0.057 C ATOM 6 C LIG 1 2.875 -2.116 -1.114 0.00 0.00 +0.020 C ATOM 7 C LIG 1 3.874 -1.289 -1.496 0.00 0.00 +0.013 C ATOM 8 C LIG 1 3.635 0.153 -1.666 0.00 0.00 -0.036 C ATOM 9 C LIG 1 2.370 0.582 -1.878 0.00 0.00 -0.009 C ATOM 10 C LIG 1 0.226 -2.277 -0.856 0.00 0.00 +0.124 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.686 -2.851 0.249 0.00 0.00 +0.099 A ATOM 12 N LIG 1 -2.415 -2.622 -0.134 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 -2.100 -1.413 -0.640 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.068 -0.425 -0.804 0.00 0.00 +0.048 A ATOM 15 C LIG 1 -4.412 -0.643 -0.439 0.00 0.00 -0.031 A ATOM 16 C LIG 1 -4.691 -1.899 0.120 0.00 0.00 +0.039 A BRANCH 15 17 ATOM 17 C LIG 1 -5.545 0.516 -0.622 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -5.572 1.206 -2.024 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -6.673 0.367 -2.450 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -6.964 0.036 -1.067 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -5.473 1.431 0.611 0.00 0.00 +0.092 C BRANCH 21 22 ATOM 22 C LIG 1 -6.346 2.637 0.585 0.00 0.00 +0.134 A ATOM 23 N LIG 1 -5.936 3.922 0.331 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -4.616 4.393 0.009 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -7.048 4.701 0.421 0.00 0.00 +0.224 A ATOM 26 N LIG 1 -8.085 3.949 0.709 0.00 0.00 -0.138 NA ATOM 27 N LIG 1 -7.643 2.653 0.816 0.00 0.00 -0.135 NA ENDBRANCH 21 22 ENDBRANCH 17 21 ENDBRANCH 15 17 BRANCH 11 28 ATOM 28 S LIG 1 -4.098 -4.433 0.969 0.00 0.00 -0.106 S BRANCH 28 30 ATOM 29 C LIG 1 -1.551 -5.004 1.908 0.00 0.00 +0.015 C ATOM 30 C LIG 1 -2.525 -5.341 0.793 0.00 0.00 +0.072 C ENDBRANCH 28 30 ENDBRANCH 11 28 ENDBRANCH 1 13 BRANCH 6 31 ATOM 31 C LIG 1 3.066 -3.563 -0.887 0.00 0.00 +0.238 C ATOM 32 O LIG 1 2.430 -4.176 -0.042 0.00 0.00 -0.271 OA ATOM 33 N LIG 1 3.930 -4.186 -1.727 0.00 0.00 -0.326 N ATOM 34 H LIG 1 4.299 -3.747 -2.558 0.00 0.00 +0.145 HD ATOM 35 H LIG 1 3.993 -5.194 -1.664 0.00 0.00 +0.145 HD ENDBRANCH 6 31 BRANCH 8 36 ATOM 36 C LIG 1 4.834 1.081 -1.711 0.00 0.00 +0.119 C BRANCH 36 37 ATOM 37 N LIG 1 5.376 1.544 -0.429 0.00 0.00 -0.298 NA ATOM 38 C LIG 1 5.949 0.478 0.398 0.00 0.00 +0.088 C ATOM 39 C LIG 1 6.709 1.047 1.609 0.00 0.00 +0.000 C ATOM 40 C LIG 1 7.999 1.753 1.188 0.00 0.00 +0.009 C ATOM 41 C LIG 1 5.795 1.975 2.420 0.00 0.00 +0.006 C ATOM 42 C LIG 1 5.107 3.012 1.537 0.00 0.00 +0.016 C ATOM 43 C LIG 1 4.426 2.363 0.331 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 8 36 TORSDOF 9