REMARK Name = BDB034034 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.181 -2.121 -2.014 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.210 -2.546 -4.220 0.00 0.00 +0.213 C ATOM 3 N LIG 1 0.877 -1.672 -3.214 0.00 0.00 -0.304 N ATOM 4 H LIG 1 1.373 -0.787 -3.139 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.820 -3.709 -4.240 0.00 0.00 -0.276 OA BRANCH 2 7 ATOM 6 C LIG 1 2.441 -2.900 -6.388 0.00 0.00 +0.013 C ATOM 7 C LIG 1 2.085 -1.920 -5.285 0.00 0.00 +0.092 C ENDBRANCH 2 7 ENDBRANCH 1 3 BRANCH 1 8 ATOM 8 C LIG 1 -0.457 -0.907 -1.314 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.389 -1.233 -0.343 0.00 0.00 -0.309 N ATOM 10 H LIG 1 -1.801 -2.158 -0.386 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -0.139 0.251 -1.573 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -2.127 -0.186 0.395 0.00 0.00 +0.097 C BRANCH 12 13 ATOM 13 C LIG 1 -3.330 0.291 -0.474 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -3.812 1.706 -0.110 0.00 0.00 +0.005 C ATOM 15 C LIG 1 -4.918 2.179 -1.053 0.00 0.00 +0.000 C ATOM 16 C LIG 1 -6.085 1.196 -1.085 0.00 0.00 +0.000 C ATOM 17 C LIG 1 -5.622 -0.216 -1.429 0.00 0.00 +0.000 C ATOM 18 C LIG 1 -4.514 -0.692 -0.490 0.00 0.00 +0.005 C ENDBRANCH 12 13 BRANCH 12 19 ATOM 19 C LIG 1 -2.452 -0.717 1.805 0.00 0.00 +0.167 C BRANCH 19 20 ATOM 20 N LIG 1 -2.973 0.254 2.733 0.00 0.00 -0.250 N ATOM 21 N LIG 1 -2.224 1.299 3.118 0.00 0.00 -0.065 NA ATOM 22 N LIG 1 -2.936 1.998 3.991 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -4.139 1.362 4.173 0.00 0.00 +0.108 A ATOM 24 C LIG 1 -4.168 0.233 3.382 0.00 0.00 +0.136 A BRANCH 23 25 ATOM 25 C LIG 1 -5.151 1.910 5.106 0.00 0.00 +0.214 C BRANCH 25 26 ATOM 26 O LIG 1 -6.348 1.132 5.135 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 -6.943 1.573 5.763 0.00 0.00 +0.210 HD ENDBRANCH 25 26 ENDBRANCH 23 25 ENDBRANCH 19 20 ENDBRANCH 12 19 ENDBRANCH 9 12 ENDBRANCH 1 8 BRANCH 1 28 ATOM 28 C LIG 1 1.088 -2.903 -1.051 0.00 0.00 +0.094 C BRANCH 28 29 ATOM 29 C LIG 1 2.197 -2.059 -0.489 0.00 0.00 +0.082 A ATOM 30 S LIG 1 2.172 -1.576 1.159 0.00 0.00 -0.072 S ATOM 31 C LIG 1 3.644 -0.715 0.929 0.00 0.00 +0.039 A ATOM 32 C LIG 1 4.059 -0.870 -0.393 0.00 0.00 +0.078 A ATOM 33 C LIG 1 5.253 -0.248 -0.803 0.00 0.00 +0.029 A ATOM 34 C LIG 1 5.995 0.509 0.112 0.00 0.00 +0.006 A ATOM 35 C LIG 1 5.572 0.664 1.437 0.00 0.00 -0.044 A ATOM 36 C LIG 1 4.381 0.044 1.856 0.00 0.00 +0.021 A ATOM 37 N LIG 1 3.228 -1.641 -1.190 0.00 0.00 -0.244 NA BRANCH 35 38 ATOM 38 C LIG 1 6.371 1.489 2.434 0.00 0.00 +0.013 C ATOM 39 C LIG 1 6.456 2.957 2.008 0.00 0.00 +0.012 C ATOM 40 C LIG 1 7.767 0.904 2.660 0.00 0.00 +0.012 C ENDBRANCH 35 38 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 12