REMARK Name = BDB034221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.810 -0.496 0.076 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.455 -0.362 -0.421 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.623 -0.202 0.332 0.00 0.00 +0.051 A ATOM 4 C LIG 1 2.828 -0.076 -0.344 0.00 0.00 -0.015 A ATOM 5 C LIG 1 4.207 0.105 0.201 0.00 0.00 +0.144 C ATOM 6 N LIG 1 5.023 0.138 -1.006 0.00 0.00 -0.282 N ATOM 7 C LIG 1 4.260 0.062 -2.161 0.00 0.00 +0.248 C ATOM 8 O LIG 1 4.639 0.155 -3.312 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 2.866 -0.108 -1.737 0.00 0.00 +0.042 A ATOM 10 C LIG 1 1.732 -0.257 -2.507 0.00 0.00 +0.017 A ATOM 11 C LIG 1 0.517 -0.384 -1.831 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 6.434 0.512 -1.031 0.00 0.00 +0.163 C ATOM 13 C LIG 1 7.274 -0.024 0.141 0.00 0.00 +0.240 C ATOM 14 O LIG 1 6.931 -0.946 0.877 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 8.497 0.581 0.324 0.00 0.00 -0.255 N ATOM 16 H LIG 1 9.040 0.230 1.101 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.890 1.805 -0.154 0.00 0.00 +0.219 C ATOM 18 O LIG 1 9.882 2.370 0.296 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.059 2.391 -1.270 0.00 0.00 +0.098 C ATOM 20 C LIG 1 6.591 2.033 -1.108 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 -2.501 -0.454 1.874 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -1.005 -0.630 1.478 0.00 0.00 +0.190 C ATOM 23 C LIG 1 -0.665 -2.024 2.015 0.00 0.00 +0.046 C ATOM 24 C LIG 1 -1.520 -2.190 3.273 0.00 0.00 +0.005 C ATOM 25 C LIG 1 -2.439 -0.967 3.322 0.00 0.00 +0.023 C BRANCH 21 28 ATOM 26 C LIG 1 -5.165 -1.086 -0.110 0.00 0.00 +0.048 C ATOM 27 C LIG 1 -3.658 -0.729 -0.264 0.00 0.00 +0.094 C ATOM 28 N LIG 1 -3.442 -1.289 1.098 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.853 -0.943 1.409 0.00 0.00 +0.094 C BRANCH 26 31 ATOM 30 C LIG 1 -6.281 0.169 -2.166 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -6.271 -0.146 -0.783 0.00 0.00 -0.024 A ATOM 32 C LIG 1 -7.329 0.396 -0.016 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -8.315 1.215 -0.574 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -8.279 1.513 -1.929 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 -9.488 2.521 -2.619 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -7.270 0.993 -2.729 0.00 0.00 +0.039 A BRANCH 30 38 ATOM 37 N LIG 1 -4.462 -0.776 -3.760 0.00 0.00 -0.191 NA ATOM 38 C LIG 1 -5.274 -0.360 -3.043 0.00 0.00 +0.099 C ENDBRANCH 30 38 ENDBRANCH 26 31 ENDBRANCH 21 28 ENDBRANCH 1 22 TORSDOF 6