REMARK Name = BDB007506 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.413 0.169 0.251 0.00 0.00 +0.246 C ATOM 2 N LIG 1 1.766 -0.249 1.394 0.00 0.00 -0.309 N ATOM 3 H LIG 1 1.942 -1.167 1.781 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 2.317 1.313 -0.183 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 6 ATOM 5 C LIG 1 4.373 -0.366 -1.226 0.00 0.00 +0.060 A ATOM 6 C LIG 1 3.297 -0.817 -0.435 0.00 0.00 +0.059 A ATOM 7 C LIG 1 3.053 -2.196 -0.325 0.00 0.00 +0.015 A ATOM 8 C LIG 1 3.893 -3.114 -0.961 0.00 0.00 +0.001 A ATOM 9 C LIG 1 4.971 -2.664 -1.718 0.00 0.00 +0.002 A ATOM 10 C LIG 1 5.207 -1.296 -1.855 0.00 0.00 +0.025 A BRANCH 5 11 ATOM 11 N LIG 1 4.648 1.032 -1.405 0.00 0.00 -0.220 N ATOM 12 H LIG 1 3.822 1.634 -1.263 0.00 0.00 +0.173 HD BRANCH 11 14 ATOM 13 C LIG 1 5.568 1.655 1.058 0.00 0.00 +0.218 C ATOM 14 S LIG 1 6.012 1.696 -0.667 0.00 0.00 +0.040 S ATOM 15 O LIG 1 7.149 0.823 -0.862 0.00 0.00 -0.155 OA ATOM 16 O LIG 1 6.061 3.087 -1.064 0.00 0.00 -0.155 OA ENDBRANCH 11 14 ENDBRANCH 5 11 ENDBRANCH 1 6 BRANCH 2 17 ATOM 17 C LIG 1 0.877 0.625 2.139 0.00 0.00 +0.137 C BRANCH 17 18 ATOM 18 C LIG 1 -0.617 0.356 1.877 0.00 0.00 +0.145 C BRANCH 18 19 ATOM 19 O LIG 1 -1.364 1.036 2.901 0.00 0.00 -0.389 OA ATOM 20 H LIG 1 -1.305 1.991 2.726 0.00 0.00 +0.210 HD ENDBRANCH 18 19 BRANCH 18 21 ATOM 21 C LIG 1 -1.066 0.825 0.468 0.00 0.00 +0.117 C BRANCH 21 22 ATOM 22 N LIG 1 -2.353 0.262 -0.001 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -3.477 0.580 0.901 0.00 0.00 +0.120 C ATOM 24 C LIG 1 -4.845 0.237 0.342 0.00 0.00 -0.030 A ATOM 25 C LIG 1 -5.035 0.004 -1.030 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -6.315 -0.290 -1.518 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -7.407 -0.326 -0.653 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -7.228 -0.076 0.706 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -3.850 0.010 -1.959 0.00 0.00 +0.051 C ATOM 30 C LIG 1 -5.954 0.206 1.201 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -2.648 0.749 -1.360 0.00 0.00 +0.089 C ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 17 18 ENDBRANCH 2 17 TORSDOF 8