REMARK Name = BDB055439 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.926 1.356 0.324 0.00 0.00 -0.202 N ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.430 0.165 1.245 0.00 0.00 +0.046 C ATOM 3 C LIG 1 2.587 -0.476 0.168 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.401 0.137 -0.287 0.00 0.00 +0.055 A ATOM 5 C LIG 1 0.644 -0.459 -1.307 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.045 -1.663 -1.874 0.00 0.00 +0.002 A ATOM 7 C LIG 1 2.201 -2.288 -1.416 0.00 0.00 +0.009 A ATOM 8 C LIG 1 2.983 -1.717 -0.394 0.00 0.00 -0.013 A BRANCH 8 9 ATOM 9 C LIG 1 4.183 -2.441 0.055 0.00 0.00 -0.017 A ATOM 10 C LIG 1 4.190 -3.128 1.280 0.00 0.00 +0.010 A ATOM 11 C LIG 1 5.326 -3.821 1.705 0.00 0.00 +0.020 A ATOM 12 C LIG 1 6.466 -3.836 0.904 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 7.866 -4.690 1.425 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 6.479 -3.164 -0.316 0.00 0.00 +0.020 A ATOM 15 C LIG 1 5.341 -2.471 -0.738 0.00 0.00 +0.010 A ENDBRANCH 8 9 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 S LIG 1 -0.020 1.183 1.748 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.567 0.153 2.584 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 -0.252 2.497 2.310 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.595 0.521 1.165 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.755 1.298 0.938 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.779 2.788 1.182 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.953 0.626 0.540 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -5.221 1.420 0.298 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -3.966 -0.780 0.365 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -2.813 -1.517 0.621 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -1.648 -0.875 1.033 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.156 -1.327 -0.037 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -5.237 -2.727 -0.350 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -4.739 -2.981 -1.767 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -6.712 -3.127 -0.261 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -7.156 -4.213 -0.607 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -7.500 -2.158 0.266 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -6.954 -1.366 0.465 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.633 2.489 -0.590 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 C LIG 1 1.317 3.773 -0.143 0.00 0.00 +0.008 C ATOM 36 C LIG 1 1.296 4.935 -1.173 0.00 0.00 +0.005 C ATOM 37 C LIG 1 2.714 5.296 -0.687 0.00 0.00 +0.001 C ATOM 38 C LIG 1 2.865 3.823 -0.256 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 10