REMARK Name = BDB035938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.251 0.389 -1.324 0.00 0.00 +0.192 A ATOM 2 C LIG 1 1.001 0.085 -0.746 0.00 0.00 +0.106 A ATOM 3 C LIG 1 1.457 1.294 -0.255 0.00 0.00 +0.173 A ATOM 4 C LIG 1 2.678 1.471 0.407 0.00 0.00 +0.058 A ATOM 5 C LIG 1 3.498 0.335 0.572 0.00 0.00 -0.005 A ATOM 6 C LIG 1 3.048 -0.899 0.102 0.00 0.00 +0.006 A ATOM 7 C LIG 1 3.697 -2.236 0.124 0.00 0.00 +0.080 C ATOM 8 C LIG 1 2.491 -3.112 -0.214 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.524 -2.319 -0.941 0.00 0.00 -0.491 OA ATOM 10 O LIG 1 0.532 2.254 -0.522 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.819 -1.023 -0.545 0.00 0.00 +0.139 A ATOM 12 N LIG 1 -0.543 1.687 -1.189 0.00 0.00 -0.060 NA ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 4.775 0.485 1.240 0.00 0.00 +0.020 A ATOM 14 C LIG 1 5.978 0.043 0.733 0.00 0.00 +0.203 A ATOM 15 O LIG 1 6.997 0.348 1.578 0.00 0.00 -0.470 OA ATOM 16 C LIG 1 6.451 1.010 2.630 0.00 0.00 +0.195 A ATOM 17 C LIG 1 5.090 1.131 2.467 0.00 0.00 +0.049 A ENDBRANCH 5 13 BRANCH 1 18 ATOM 18 N LIG 1 -1.066 -0.553 -1.935 0.00 0.00 -0.196 N ATOM 19 H LIG 1 -0.817 -1.536 -1.846 0.00 0.00 +0.175 HD BRANCH 18 20 ATOM 20 S LIG 1 -2.667 -0.293 -2.337 0.00 0.00 +0.081 S ATOM 21 O LIG 1 -3.217 -1.601 -2.647 0.00 0.00 -0.150 OA ATOM 22 O LIG 1 -2.689 0.759 -3.331 0.00 0.00 -0.150 OA BRANCH 20 24 ATOM 23 C LIG 1 -4.251 1.365 -0.779 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -3.431 0.233 -0.829 0.00 0.00 +0.191 A ATOM 25 C LIG 1 -3.219 -0.510 0.343 0.00 0.00 +0.150 A ATOM 26 C LIG 1 -3.766 -0.086 1.559 0.00 0.00 +0.048 A ATOM 27 C LIG 1 -4.577 1.045 1.603 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.833 1.757 0.433 0.00 0.00 +0.048 A BRANCH 23 30 ATOM 29 C LIG 1 -3.955 3.316 -1.976 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -4.610 2.047 -1.908 0.00 0.00 -0.493 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 -2.426 -1.629 0.338 0.00 0.00 -0.493 OA ATOM 32 C LIG 1 -3.216 -2.811 0.502 0.00 0.00 +0.277 C ENDBRANCH 25 31 ENDBRANCH 20 24 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 6