REMARK Name = BDB013512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.288 -0.311 0.535 0.00 0.00 -0.043 A ATOM 2 C LIG 1 0.082 -0.028 1.199 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.810 0.970 0.755 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.466 1.717 -0.388 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.356 2.788 -0.952 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.731 1.427 -1.062 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.598 0.432 -0.606 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 2.207 -1.390 1.102 0.00 0.00 +0.030 C BRANCH 8 9 ATOM 9 C LIG 1 2.969 -0.871 2.352 0.00 0.00 +0.015 C BRANCH 9 10 ATOM 10 C LIG 1 3.752 0.445 2.216 0.00 0.00 +0.059 C BRANCH 10 14 ATOM 11 N LIG 1 6.352 0.660 -0.292 0.00 0.00 -0.252 N ATOM 12 N LIG 1 6.625 -0.518 0.298 0.00 0.00 -0.065 NA ATOM 13 N LIG 1 5.769 -0.667 1.295 0.00 0.00 -0.135 NA ATOM 14 C LIG 1 4.892 0.384 1.272 0.00 0.00 +0.083 A ATOM 15 C LIG 1 5.260 1.251 0.267 0.00 0.00 +0.133 A BRANCH 11 17 ATOM 16 C LIG 1 6.846 0.442 -2.694 0.00 0.00 +0.029 C ATOM 17 C LIG 1 7.168 1.139 -1.384 0.00 0.00 +0.142 C ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 8 9 BRANCH 8 18 ATOM 18 C LIG 1 3.091 -2.079 0.046 0.00 0.00 +0.128 C BRANCH 18 19 ATOM 19 C LIG 1 3.729 -3.341 0.572 0.00 0.00 +0.305 C ATOM 20 O LIG 1 3.108 -4.377 0.768 0.00 0.00 -0.251 OA BRANCH 19 21 ATOM 21 O LIG 1 5.050 -3.240 0.822 0.00 0.00 -0.481 OA ATOM 22 H LIG 1 5.445 -2.341 0.709 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 8 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -2.092 1.195 1.536 0.00 0.00 +0.144 C BRANCH 23 24 ATOM 24 N LIG 1 -3.311 0.648 0.855 0.00 0.00 -0.172 NA ATOM 25 S LIG 1 -3.752 -0.899 1.466 0.00 0.00 +0.063 S ATOM 26 O LIG 1 -2.543 -1.659 1.695 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 -4.701 -0.702 2.542 0.00 0.00 -0.153 OA ATOM 28 C LIG 1 -4.596 -1.651 0.118 0.00 0.00 +0.127 A ATOM 29 C LIG 1 -5.761 -1.120 -0.438 0.00 0.00 -0.018 A ATOM 30 C LIG 1 -6.371 -1.836 -1.479 0.00 0.00 +0.025 A ATOM 31 C LIG 1 -5.796 -3.018 -1.918 0.00 0.00 +0.111 A ATOM 32 N LIG 1 -4.666 -3.536 -1.398 0.00 0.00 -0.261 NA ATOM 33 C LIG 1 -6.367 0.179 0.016 0.00 0.00 +0.041 C ATOM 34 C LIG 1 -5.497 1.422 -0.229 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -4.950 1.506 -1.656 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -4.089 -2.842 -0.386 0.00 0.00 +0.139 A ATOM 37 C LIG 1 -4.415 1.654 0.832 0.00 0.00 +0.113 C ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10