REMARK Name = BDB061854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.711 -1.605 -1.673 0.00 0.00 +0.140 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.576 -0.907 -0.644 0.00 0.00 -0.019 A ATOM 3 C LIG 1 -3.060 0.407 -0.830 0.00 0.00 +0.060 A ATOM 4 C LIG 1 -3.850 0.995 0.179 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -4.154 0.310 1.366 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -3.643 -0.978 1.546 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -2.864 -1.577 0.556 0.00 0.00 +0.006 A BRANCH 3 8 ATOM 8 C LIG 1 -2.749 1.192 -2.085 0.00 0.00 +0.418 C ATOM 9 F LIG 1 -1.411 1.274 -2.340 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -3.310 0.641 -3.196 0.00 0.00 -0.166 F ATOM 11 F LIG 1 -3.195 2.479 -2.047 0.00 0.00 -0.166 F ENDBRANCH 3 8 BRANCH 5 12 ATOM 12 C LIG 1 -4.998 0.961 2.430 0.00 0.00 +0.201 C BRANCH 12 13 ATOM 13 S LIG 1 -6.644 0.270 2.468 0.00 0.00 -0.024 S ATOM 14 O LIG 1 -7.497 1.217 3.164 0.00 0.00 -0.174 OA ATOM 15 O LIG 1 -6.573 -1.111 2.904 0.00 0.00 -0.174 OA BRANCH 13 16 ATOM 16 C LIG 1 -7.187 0.210 0.729 0.00 0.00 +0.131 C ATOM 17 C LIG 1 -7.706 1.511 0.180 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -8.667 0.408 0.536 0.00 0.00 +0.028 C ENDBRANCH 13 16 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 2 BRANCH 1 20 ATOM 19 C LIG 1 0.578 -1.797 -0.794 0.00 0.00 +0.244 C ATOM 20 N LIG 1 -0.343 -1.151 -1.591 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -0.145 -0.210 -1.909 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 0.329 -2.824 -0.171 0.00 0.00 -0.270 OA BRANCH 19 27 ATOM 23 N LIG 1 5.630 0.670 -0.499 0.00 0.00 -0.344 N ATOM 24 C LIG 1 4.434 -0.009 -0.379 0.00 0.00 +0.049 A ATOM 25 C LIG 1 3.721 0.215 -1.560 0.00 0.00 +0.001 A ATOM 26 C LIG 1 2.448 -0.371 -1.718 0.00 0.00 +0.023 A ATOM 27 C LIG 1 1.919 -1.158 -0.682 0.00 0.00 +0.037 A ATOM 28 C LIG 1 2.660 -1.380 0.482 0.00 0.00 +0.015 A ATOM 29 C LIG 1 4.525 1.044 -2.389 0.00 0.00 +0.027 A ATOM 30 C LIG 1 3.925 -0.808 0.657 0.00 0.00 +0.027 A ATOM 31 C LIG 1 5.691 1.312 -1.709 0.00 0.00 +0.087 A BRANCH 23 32 ATOM 32 C LIG 1 6.682 0.715 0.501 0.00 0.00 +0.150 C BRANCH 32 33 ATOM 33 C LIG 1 7.624 -0.481 0.402 0.00 0.00 +0.181 C BRANCH 33 35 ATOM 34 C LIG 1 9.734 0.361 1.108 0.00 0.00 +0.194 C ATOM 35 O LIG 1 8.613 -0.451 1.434 0.00 0.00 -0.381 OA ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 19 27 ENDBRANCH 1 20 TORSDOF 10