REMARK Name = BDB062785 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.040 0.968 0.438 0.00 0.00 +0.060 A ATOM 2 C LIG 1 0.304 0.031 -0.576 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.558 -1.077 -0.802 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.197 -2.024 -1.790 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.961 -1.891 -2.554 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.792 -0.804 -2.351 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -1.742 -1.204 -0.027 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -2.044 -0.276 0.972 0.00 0.00 +0.027 A ATOM 9 C LIG 1 1.466 0.142 -1.380 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -1.200 0.802 1.200 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 0.757 2.120 0.751 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 1.821 2.065 2.060 0.00 0.00 +0.075 S ATOM 13 O LIG 1 1.212 1.331 3.149 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 2.334 3.406 2.275 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 5.305 -0.476 0.514 0.00 0.00 +0.033 A ATOM 16 C LIG 1 4.241 -1.070 1.207 0.00 0.00 +0.025 A ATOM 17 C LIG 1 3.178 -0.298 1.683 0.00 0.00 +0.030 A ATOM 18 C LIG 1 3.172 1.079 1.455 0.00 0.00 +0.109 A ATOM 19 C LIG 1 4.241 1.691 0.798 0.00 0.00 +0.030 A ATOM 20 C LIG 1 5.299 0.909 0.321 0.00 0.00 +0.025 A BRANCH 15 22 ATOM 21 C LIG 1 7.447 -0.988 -0.688 0.00 0.00 +0.217 C ATOM 22 N LIG 1 6.331 -1.330 0.060 0.00 0.00 -0.286 N ATOM 23 H LIG 1 6.228 -2.310 0.295 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 7.724 0.128 -1.111 0.00 0.00 -0.275 OA BRANCH 21 26 ATOM 25 C LIG 1 9.562 -1.859 -1.769 0.00 0.00 +0.013 C ATOM 26 C LIG 1 8.332 -2.199 -0.947 0.00 0.00 +0.093 C ENDBRANCH 21 26 ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 27 ATOM 27 C LIG 1 0.874 3.204 -0.239 0.00 0.00 +0.227 C BRANCH 27 28 ATOM 28 C LIG 1 0.070 4.405 0.240 0.00 0.00 +0.230 C ATOM 29 O LIG 1 -1.108 4.592 -0.051 0.00 0.00 -0.274 OA ATOM 30 N LIG 1 0.737 5.287 1.044 0.00 0.00 -0.328 N ATOM 31 H LIG 1 0.159 5.995 1.479 0.00 0.00 +0.145 HD ATOM 32 H LIG 1 1.501 4.932 1.622 0.00 0.00 +0.145 HD ENDBRANCH 27 28 ENDBRANCH 11 27 ENDBRANCH 1 11 BRANCH 7 33 ATOM 33 N LIG 1 -2.671 -2.278 -0.271 0.00 0.00 -0.194 N BRANCH 33 34 ATOM 34 S LIG 1 -3.865 -2.057 -1.459 0.00 0.00 +0.075 S ATOM 35 O LIG 1 -3.231 -1.639 -2.692 0.00 0.00 -0.150 OA ATOM 36 O LIG 1 -4.711 -3.238 -1.450 0.00 0.00 -0.150 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.842 -0.678 -0.898 0.00 0.00 +0.109 A ATOM 38 C LIG 1 -4.433 0.621 -1.216 0.00 0.00 +0.032 A ATOM 39 C LIG 1 -5.202 1.709 -0.801 0.00 0.00 +0.047 A ATOM 40 C LIG 1 -6.391 1.512 -0.094 0.00 0.00 +0.120 A ATOM 41 C LIG 1 -6.816 0.211 0.183 0.00 0.00 +0.047 A ATOM 42 C LIG 1 -6.050 -0.886 -0.230 0.00 0.00 +0.032 A BRANCH 40 43 ATOM 43 O LIG 1 -7.044 2.662 0.255 0.00 0.00 -0.495 OA ATOM 44 C LIG 1 -8.211 2.523 1.054 0.00 0.00 +0.277 C ENDBRANCH 40 43 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 45 ATOM 45 C LIG 1 -2.883 -3.265 0.804 0.00 0.00 +0.227 C BRANCH 45 46 ATOM 46 C LIG 1 -4.210 -3.188 1.529 0.00 0.00 +0.230 C ATOM 47 O LIG 1 -4.473 -2.349 2.384 0.00 0.00 -0.274 OA ATOM 48 N LIG 1 -5.140 -4.122 1.161 0.00 0.00 -0.328 N ATOM 49 H LIG 1 -5.146 -4.402 0.179 0.00 0.00 +0.145 HD ATOM 50 H LIG 1 -6.058 -3.995 1.569 0.00 0.00 +0.145 HD ENDBRANCH 45 46 ENDBRANCH 33 45 ENDBRANCH 7 33 TORSDOF 13