REMARK Name = BDB036636 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.052 2.327 -3.006 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.020 3.300 -2.721 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.880 2.607 0.538 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.179 1.311 1.043 0.00 0.00 +0.078 A ATOM 5 C LIG 1 2.597 0.181 0.451 0.00 0.00 +0.076 A ATOM 6 C LIG 1 1.748 0.402 -0.629 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.441 1.645 -1.146 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.545 1.359 -2.210 0.00 0.00 +0.188 A ATOM 9 N LIG 1 0.334 0.045 -2.328 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 1.086 -0.553 -1.333 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 2.012 2.786 -0.553 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 3.403 4.939 0.638 0.00 0.00 +0.277 C ATOM 13 O LIG 1 3.492 3.641 1.216 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.082 1.221 2.136 0.00 0.00 -0.297 N ATOM 15 H LIG 1 4.222 2.150 2.540 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 4.857 0.182 2.525 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.523 0.238 3.724 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.495 0.982 4.409 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.269 -0.846 3.994 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.087 -1.617 2.920 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.224 -1.025 1.974 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 6.788 -2.998 2.784 0.00 0.00 +0.040 C ATOM 23 C LIG 1 6.097 -4.139 2.083 0.00 0.00 +0.010 C ATOM 24 C LIG 1 7.281 -3.473 1.442 0.00 0.00 +0.010 C ENDBRANCH 20 22 ENDBRANCH 14 16 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 25 ATOM 25 S LIG 1 -1.329 2.021 -4.049 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.821 1.132 -5.074 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -1.857 3.323 -4.411 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -2.559 1.220 -3.049 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -3.195 0.058 -3.499 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -4.154 -0.574 -2.700 0.00 0.00 +0.052 A ATOM 31 C LIG 1 -4.465 -0.073 -1.434 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -3.833 1.100 -0.994 0.00 0.00 +0.052 A ATOM 33 C LIG 1 -2.891 1.763 -1.793 0.00 0.00 +0.151 A BRANCH 29 34 ATOM 34 O LIG 1 -3.002 -0.434 -4.760 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -2.224 -1.633 -4.735 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -2.258 2.918 -1.407 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -2.751 3.587 -0.250 0.00 0.00 +0.277 C ENDBRANCH 33 36 BRANCH 31 38 ATOM 38 C LIG 1 -5.487 -0.769 -0.560 0.00 0.00 +0.120 C BRANCH 38 39 ATOM 39 N LIG 1 -4.943 -1.143 0.748 0.00 0.00 -0.292 NA ATOM 40 C LIG 1 -3.893 -2.188 0.670 0.00 0.00 +0.160 C ATOM 41 C LIG 1 -4.035 -3.008 1.954 0.00 0.00 +0.262 C ATOM 42 F LIG 1 -4.402 -4.279 1.656 0.00 0.00 -0.204 F ATOM 43 F LIG 1 -2.891 -3.070 2.662 0.00 0.00 -0.204 F ATOM 44 C LIG 1 -5.136 -2.332 2.740 0.00 0.00 +0.092 C ATOM 45 C LIG 1 -5.968 -1.695 1.642 0.00 0.00 +0.091 C ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 11