REMARK Name = BDB036655 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.353 -0.020 -1.944 0.00 0.00 +0.142 A ATOM 2 C LIG 1 2.791 -0.722 -0.791 0.00 0.00 +0.078 A ATOM 3 C LIG 1 2.273 -1.995 -0.514 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.324 -2.499 -1.400 0.00 0.00 +0.171 A ATOM 5 C LIG 1 0.848 -1.834 -2.516 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -0.117 -2.733 -3.049 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -0.162 -3.873 -2.350 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 0.730 -3.716 -1.307 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 1.390 -0.569 -2.810 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 2.464 2.010 -3.203 0.00 0.00 +0.277 C ATOM 11 O LIG 1 2.955 1.206 -2.136 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.722 -0.079 0.066 0.00 0.00 -0.297 N ATOM 13 H LIG 1 4.243 0.636 -0.446 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 3.978 -0.277 1.377 0.00 0.00 +0.119 A ATOM 15 N LIG 1 3.077 -0.808 2.265 0.00 0.00 -0.264 N ATOM 16 H LIG 1 2.127 -1.103 2.077 0.00 0.00 +0.190 HD ATOM 17 N LIG 1 3.540 -0.897 3.526 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 4.752 -0.347 3.440 0.00 0.00 +0.068 A ATOM 19 C LIG 1 5.073 0.069 2.135 0.00 0.00 +0.068 A BRANCH 18 20 ATOM 20 C LIG 1 5.701 -0.203 4.658 0.00 0.00 +0.040 C ATOM 21 C LIG 1 5.164 0.376 5.942 0.00 0.00 +0.010 C ATOM 22 C LIG 1 6.122 1.173 5.107 0.00 0.00 +0.010 C ENDBRANCH 18 20 ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -0.982 -2.602 -4.131 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -1.613 -3.395 -4.243 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -1.761 -1.173 -4.541 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -2.959 -1.538 -5.270 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -0.773 -0.325 -5.174 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.290 -0.466 -2.997 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -1.988 0.858 -2.667 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.314 1.364 -1.403 0.00 0.00 +0.058 A ATOM 31 C LIG 1 -3.000 0.586 -0.461 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.342 -0.729 -0.834 0.00 0.00 +0.058 A ATOM 33 C LIG 1 -2.995 -1.266 -2.083 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.344 1.098 0.883 0.00 0.00 +0.071 A ATOM 35 N LIG 1 -3.363 0.168 1.871 0.00 0.00 -0.255 NA ATOM 36 C LIG 1 -3.657 0.580 3.126 0.00 0.00 +0.114 A ATOM 37 C LIG 1 -3.961 1.891 3.466 0.00 0.00 -0.032 A ATOM 38 C LIG 1 -4.242 2.279 4.881 0.00 0.00 +0.045 C ATOM 39 C LIG 1 -3.936 2.835 2.442 0.00 0.00 +0.007 A ATOM 40 C LIG 1 -3.631 2.438 1.140 0.00 0.00 +0.028 A ENDBRANCH 31 34 BRANCH 29 41 ATOM 41 O LIG 1 -1.303 1.702 -3.496 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.208 2.438 -4.324 0.00 0.00 +0.277 C ENDBRANCH 29 41 BRANCH 33 43 ATOM 43 O LIG 1 -3.315 -2.540 -2.471 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -3.782 -3.441 -1.472 0.00 0.00 +0.277 C ENDBRANCH 33 43 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 10