REMARK Name = BDB044965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.671 -2.835 -1.098 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -1.876 -3.014 0.211 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -0.420 -2.571 0.009 0.00 0.00 +0.223 C ATOM 4 O LIG 1 0.485 -3.401 -0.073 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.176 -1.202 -0.174 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -1.229 -0.218 0.203 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.110 -0.718 1.402 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.532 -2.195 1.331 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.681 1.164 0.589 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.110 2.312 -0.099 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.641 3.578 0.262 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.249 3.713 1.325 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 0.834 5.270 1.760 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.666 2.594 2.038 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.197 1.328 1.678 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.326 0.167 1.670 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.328 0.356 0.704 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.419 1.185 0.970 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.630 1.409 -0.232 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.534 1.833 2.196 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.550 1.650 3.166 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.455 0.823 2.905 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.868 -0.920 -1.231 0.00 0.00 +0.102 C BRANCH 23 24 ATOM 24 C LIG 1 0.195 -1.024 -2.595 0.00 0.00 +0.011 C ATOM 25 C LIG 1 0.550 -0.201 -3.815 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.769 0.007 -3.137 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.750 0.299 -0.996 0.00 0.00 +0.207 C BRANCH 27 28 ATOM 28 S LIG 1 3.433 0.040 -1.555 0.00 0.00 +0.031 S ATOM 29 O LIG 1 4.094 -0.906 -0.685 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 3.488 -0.079 -2.993 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 N LIG 1 4.089 1.565 -1.226 0.00 0.00 -0.191 NA ATOM 32 H LIG 1 4.447 1.975 -2.092 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 C LIG 1 4.849 1.895 0.011 0.00 0.00 +0.076 C ATOM 34 C LIG 1 5.297 3.368 0.178 0.00 0.00 +0.020 C ATOM 35 C LIG 1 6.586 2.827 0.830 0.00 0.00 +0.003 C ATOM 36 C LIG 1 6.352 1.525 0.038 0.00 0.00 +0.020 C ENDBRANCH 31 33 ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 37 ATOM 37 C LIG 1 -1.909 -4.507 0.648 0.00 0.00 +0.136 C BRANCH 37 38 ATOM 38 C LIG 1 -1.354 -5.499 -0.348 0.00 0.00 +0.306 C ATOM 39 O LIG 1 -1.476 -5.480 -1.560 0.00 0.00 -0.251 OA BRANCH 38 40 ATOM 40 O LIG 1 -0.731 -6.529 0.259 0.00 0.00 -0.481 OA ATOM 41 H LIG 1 -0.380 -7.061 -0.485 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 11