REMARK Name = BDB036701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.037 -2.569 3.309 0.00 0.00 -0.196 N ATOM 2 H LIG 1 -0.314 -3.527 3.312 0.00 0.00 +0.175 HD ENDROOT BRANCH 1 8 ATOM 3 C LIG 1 2.578 1.099 1.708 0.00 0.00 +0.142 A ATOM 4 C LIG 1 3.228 0.722 0.503 0.00 0.00 +0.078 A ATOM 5 C LIG 1 3.078 -0.584 0.017 0.00 0.00 +0.076 A ATOM 6 C LIG 1 2.276 -1.449 0.757 0.00 0.00 +0.171 A ATOM 7 C LIG 1 1.609 -1.112 1.921 0.00 0.00 +0.068 A ATOM 8 C LIG 1 0.915 -2.304 2.262 0.00 0.00 +0.188 A ATOM 9 N LIG 1 1.194 -3.296 1.408 0.00 0.00 -0.061 NA ATOM 10 O LIG 1 2.026 -2.748 0.451 0.00 0.00 -0.353 OA ATOM 11 C LIG 1 1.770 0.195 2.418 0.00 0.00 +0.062 A BRANCH 3 13 ATOM 12 C LIG 1 2.457 2.734 3.440 0.00 0.00 +0.277 C ATOM 13 O LIG 1 2.787 2.408 2.093 0.00 0.00 -0.493 OA ENDBRANCH 3 13 BRANCH 4 14 ATOM 14 N LIG 1 4.031 1.696 -0.147 0.00 0.00 -0.297 N ATOM 15 H LIG 1 3.832 2.618 0.246 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 5.042 1.528 -1.031 0.00 0.00 +0.119 A ATOM 17 N LIG 1 5.538 2.612 -1.714 0.00 0.00 -0.264 N ATOM 18 H LIG 1 5.219 3.571 -1.663 0.00 0.00 +0.190 HD ATOM 19 N LIG 1 6.542 2.320 -2.560 0.00 0.00 -0.177 NA ATOM 20 C LIG 1 6.709 1.009 -2.385 0.00 0.00 +0.068 A ATOM 21 C LIG 1 5.808 0.464 -1.450 0.00 0.00 +0.068 A BRANCH 20 22 ATOM 22 C LIG 1 7.775 0.180 -3.146 0.00 0.00 +0.040 C ATOM 23 C LIG 1 9.167 0.734 -3.311 0.00 0.00 +0.010 C ATOM 24 C LIG 1 8.927 -0.416 -2.377 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 -1.195 -1.514 3.761 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -0.566 -0.422 4.473 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -2.205 -2.315 4.425 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -1.903 -0.966 2.212 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -2.020 0.403 1.906 0.00 0.00 +0.151 A ATOM 30 C LIG 1 -2.583 0.773 0.680 0.00 0.00 +0.061 A ATOM 31 C LIG 1 -3.039 -0.201 -0.212 0.00 0.00 +0.044 A ATOM 32 C LIG 1 -2.901 -1.558 0.081 0.00 0.00 +0.061 A ATOM 33 C LIG 1 -2.338 -1.952 1.296 0.00 0.00 +0.151 A BRANCH 31 34 ATOM 34 C LIG 1 -3.620 0.239 -1.500 0.00 0.00 +0.247 C ATOM 35 N LIG 1 -4.881 -0.224 -1.865 0.00 0.00 -0.295 N ATOM 36 C LIG 1 -5.392 0.109 -3.193 0.00 0.00 +0.145 C ATOM 37 C LIG 1 -6.597 1.052 -3.134 0.00 0.00 +0.183 C ATOM 38 F LIG 1 -7.391 0.780 -4.213 0.00 0.00 -0.244 F ATOM 39 C LIG 1 -7.441 0.858 -1.871 0.00 0.00 +0.040 C ATOM 40 C LIG 1 -7.293 -0.563 -1.330 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -5.838 -0.840 -0.938 0.00 0.00 +0.108 C ATOM 42 O LIG 1 -2.954 1.010 -2.185 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 43 ATOM 43 O LIG 1 -1.594 1.315 2.827 0.00 0.00 -0.493 OA ATOM 44 C LIG 1 -1.599 2.694 2.481 0.00 0.00 +0.277 C ENDBRANCH 29 43 BRANCH 33 45 ATOM 45 O LIG 1 -2.193 -3.265 1.660 0.00 0.00 -0.493 OA ATOM 46 C LIG 1 -2.321 -4.258 0.647 0.00 0.00 +0.277 C ENDBRANCH 33 45 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 10