REMARK Name = BDB053506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.150 2.441 1.384 0.00 0.00 +0.094 A ATOM 2 N LIG 1 2.586 2.904 2.512 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 1.304 2.511 2.437 0.00 0.00 -0.263 N ATOM 4 H LIG 1 0.658 2.741 3.188 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 1.012 1.804 1.303 0.00 0.00 +0.121 A ATOM 6 C LIG 1 2.189 1.737 0.599 0.00 0.00 +0.073 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 6.439 2.685 -0.461 0.00 0.00 +0.049 A ATOM 8 C LIG 1 5.077 2.498 -0.206 0.00 0.00 +0.034 A ATOM 9 C LIG 1 4.570 2.665 1.091 0.00 0.00 +0.004 A ATOM 10 C LIG 1 5.454 3.041 2.115 0.00 0.00 +0.010 A ATOM 11 C LIG 1 6.814 3.228 1.856 0.00 0.00 +0.002 A ATOM 12 C LIG 1 7.308 3.041 0.568 0.00 0.00 +0.024 A BRANCH 7 13 ATOM 13 N LIG 1 6.942 2.436 -1.769 0.00 0.00 -0.216 N ATOM 14 H LIG 1 6.340 2.652 -2.560 0.00 0.00 +0.174 HD BRANCH 13 15 ATOM 15 S LIG 1 7.849 1.032 -2.034 0.00 0.00 +0.072 S ATOM 16 O LIG 1 7.972 0.904 -3.472 0.00 0.00 -0.150 OA ATOM 17 O LIG 1 9.016 1.040 -1.179 0.00 0.00 -0.150 OA BRANCH 15 21 ATOM 18 C LIG 1 3.963 -2.425 -2.874 0.00 0.00 +0.044 C ATOM 19 C LIG 1 4.976 -1.833 -1.938 0.00 0.00 -0.049 A ATOM 20 C LIG 1 5.836 -0.816 -2.369 0.00 0.00 +0.032 A ATOM 21 C LIG 1 6.758 -0.258 -1.475 0.00 0.00 +0.109 A ATOM 22 C LIG 1 6.846 -0.718 -0.159 0.00 0.00 +0.029 A ATOM 23 C LIG 1 5.976 -1.715 0.276 0.00 0.00 +0.002 A ATOM 24 C LIG 1 5.042 -2.264 -0.606 0.00 0.00 +0.003 A ENDBRANCH 15 21 ENDBRANCH 13 15 ENDBRANCH 7 13 ENDBRANCH 1 9 BRANCH 5 25 ATOM 25 N LIG 1 -0.235 1.294 1.000 0.00 0.00 -0.267 N ATOM 26 H LIG 1 -0.333 0.755 0.150 0.00 0.00 +0.157 HD ATOM 27 C LIG 1 -1.306 1.437 1.870 0.00 0.00 +0.249 C ATOM 28 O LIG 1 -1.241 1.977 2.972 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 -2.596 0.854 1.410 0.00 0.00 +0.037 A ATOM 30 C LIG 1 -2.953 0.806 0.061 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -4.183 0.253 -0.315 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -5.089 -0.263 0.630 0.00 0.00 +0.030 A ATOM 33 C LIG 1 -4.720 -0.175 1.979 0.00 0.00 +0.024 A ATOM 34 C LIG 1 -3.491 0.375 2.369 0.00 0.00 +0.015 A BRANCH 32 35 ATOM 35 N LIG 1 -6.315 -0.786 0.192 0.00 0.00 -0.327 N ATOM 36 C LIG 1 -7.386 -0.983 1.194 0.00 0.00 +0.120 C ATOM 37 C LIG 1 -8.725 -1.325 0.498 0.00 0.00 +0.103 C ATOM 38 N LIG 1 -8.621 -2.516 -0.374 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 -9.896 -2.777 -1.040 0.00 0.00 +0.105 C ATOM 40 C LIG 1 -7.550 -2.290 -1.368 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -6.186 -1.952 -0.717 0.00 0.00 +0.120 C ENDBRANCH 32 35 ENDBRANCH 27 29 ENDBRANCH 5 25 TORSDOF 7