REMARK Name = BDB043304 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.350 1.215 0.566 0.00 0.00 +0.223 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.983 0.916 1.308 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.537 0.771 2.206 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.158 1.124 0.213 0.00 0.00 +0.244 C ATOM 5 O LIG 1 -0.576 1.229 -0.938 0.00 0.00 -0.273 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.401 0.566 1.240 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.251 1.411 0.263 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.132 2.947 0.434 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -3.937 3.680 -0.657 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.448 3.595 -0.447 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.856 4.058 0.948 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.071 3.345 2.045 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.566 3.459 1.818 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.647 -0.975 1.119 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.016 -1.251 1.451 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -4.567 -1.013 0.685 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -2.251 -1.648 -0.222 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -0.836 -1.681 -0.387 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -0.430 -2.059 0.416 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -2.775 -3.095 -0.323 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -2.750 -3.174 -2.877 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -2.315 -3.862 -1.582 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -2.865 -5.290 -1.546 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.109 0.339 -0.298 0.00 0.00 -0.294 N ATOM 25 H LIG 1 2.205 0.645 -1.261 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.183 -1.006 -0.027 0.00 0.00 +0.233 C ATOM 27 O LIG 1 1.649 -1.512 0.965 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.010 -1.835 -1.026 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 3.523 -3.022 -0.285 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 2.881 -3.350 0.439 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 5.094 -2.942 0.261 0.00 0.00 +0.098 S ATOM 32 O LIG 1 5.331 -4.117 1.060 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 5.926 -2.597 -0.866 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 4.972 -1.608 1.277 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.198 -0.761 1.400 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.174 -1.356 2.415 0.00 0.00 +0.177 C ATOM 37 O LIG 1 6.550 -1.465 3.704 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 5.416 -2.343 3.639 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.371 -1.845 2.630 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 2.161 -2.314 -2.209 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 2.001 -1.252 -3.272 0.00 0.00 -0.045 A ATOM 42 C LIG 1 0.805 -0.535 -3.390 0.00 0.00 +0.004 A ATOM 43 C LIG 1 0.680 0.478 -4.341 0.00 0.00 +0.000 A ATOM 44 C LIG 1 1.744 0.777 -5.189 0.00 0.00 +0.000 A ATOM 45 C LIG 1 2.935 0.061 -5.088 0.00 0.00 +0.000 A ATOM 46 C LIG 1 3.065 -0.948 -4.133 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 S LIG 1 1.943 2.912 0.293 0.00 0.00 -0.086 S BRANCH 47 48 ATOM 48 C LIG 1 1.052 3.808 1.513 0.00 0.00 +0.047 A ATOM 49 S LIG 1 1.085 3.426 3.180 0.00 0.00 -0.090 S ATOM 50 C LIG 1 0.045 4.726 3.567 0.00 0.00 +0.046 A ATOM 51 C LIG 1 -0.307 5.452 2.451 0.00 0.00 +0.009 A ATOM 52 C LIG 1 0.282 4.924 1.264 0.00 0.00 +0.022 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 19