REMARK Name = BDB010622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.795 -1.712 -1.631 0.00 0.00 +0.101 A ATOM 2 C LIG 1 -0.455 -1.373 -1.482 0.00 0.00 +0.115 A ATOM 3 C LIG 1 0.460 -1.847 -2.415 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.731 -1.456 -2.124 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.630 -0.732 -1.039 0.00 0.00 +0.201 A ATOM 6 N LIG 1 0.140 -2.607 -3.473 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -1.165 -2.867 -3.550 0.00 0.00 +0.202 A ATOM 8 N LIG 1 0.317 -0.626 -0.619 0.00 0.00 -0.308 N ATOM 9 N LIG 1 -2.139 -2.465 -2.702 0.00 0.00 -0.222 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -4.112 -1.595 1.341 0.00 0.00 +0.090 A ATOM 11 C LIG 1 -3.041 -1.950 0.513 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -2.887 -1.342 -0.743 0.00 0.00 +0.006 A ATOM 13 C LIG 1 -3.852 -0.408 -1.156 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -4.925 -0.075 -0.327 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 -6.080 1.084 -0.855 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 -5.065 -0.665 0.924 0.00 0.00 +0.047 A BRANCH 10 18 ATOM 17 C LIG 1 -3.990 -1.041 4.077 0.00 0.00 +0.200 C ATOM 18 S LIG 1 -4.294 -2.362 2.933 0.00 0.00 -0.006 S ATOM 19 O LIG 1 -5.680 -2.765 3.048 0.00 0.00 -0.170 OA ATOM 20 O LIG 1 -3.214 -3.321 3.075 0.00 0.00 -0.170 OA ENDBRANCH 10 18 ENDBRANCH 1 12 BRANCH 7 21 ATOM 21 C LIG 1 -1.626 -3.692 -4.690 0.00 0.00 +0.220 A ATOM 22 N LIG 1 -2.930 -3.999 -4.791 0.00 0.00 -0.269 N ATOM 23 H LIG 1 -3.670 -3.735 -4.162 0.00 0.00 +0.174 HD ATOM 24 C LIG 1 -3.071 -4.742 -5.896 0.00 0.00 +0.440 A ATOM 25 O LIG 1 -4.118 -5.207 -6.316 0.00 0.00 -0.221 OA ATOM 26 O LIG 1 -1.838 -4.890 -6.480 0.00 0.00 -0.295 OA ATOM 27 N LIG 1 -0.910 -4.180 -5.650 0.00 0.00 -0.051 NA ENDBRANCH 7 21 BRANCH 5 28 ATOM 28 N LIG 1 2.637 -0.125 -0.356 0.00 0.00 -0.289 N ATOM 29 C LIG 1 3.636 -1.070 0.235 0.00 0.00 +0.132 C ATOM 30 C LIG 1 4.776 -1.426 -0.760 0.00 0.00 +0.187 C ATOM 31 O LIG 1 5.374 -0.277 -1.386 0.00 0.00 -0.376 OA ATOM 32 C LIG 1 4.372 0.478 -2.076 0.00 0.00 +0.179 C ATOM 33 C LIG 1 3.297 0.980 -1.103 0.00 0.00 +0.136 C BRANCH 29 34 ATOM 34 C LIG 1 4.086 -0.523 1.590 0.00 0.00 -0.025 A ATOM 35 C LIG 1 3.286 -0.769 2.722 0.00 0.00 +0.005 A ATOM 36 C LIG 1 3.647 -0.282 3.980 0.00 0.00 +0.000 A ATOM 37 C LIG 1 4.812 0.464 4.128 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.614 0.723 3.020 0.00 0.00 +0.000 A ATOM 39 C LIG 1 5.254 0.235 1.761 0.00 0.00 +0.005 A ENDBRANCH 29 34 ENDBRANCH 5 28 BRANCH 8 40 ATOM 40 C LIG 1 -0.101 0.121 0.553 0.00 0.00 +0.128 C BRANCH 40 41 ATOM 41 C LIG 1 -0.136 1.650 0.374 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -0.354 2.331 1.740 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.117 3.656 1.661 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -0.830 4.454 0.387 0.00 0.00 -0.014 C ATOM 45 C LIG 1 0.596 5.014 0.385 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -1.113 3.623 -0.879 0.00 0.00 +0.003 C ATOM 47 C LIG 1 -1.190 2.113 -0.635 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 8 40 TORSDOF 7