REMARK Name = BDB050522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.239 -3.151 3.400 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -1.228 -2.831 3.253 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -1.611 -2.104 2.133 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -0.709 -1.903 0.978 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -1.203 -0.805 0.103 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -0.642 -0.228 -1.064 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -1.492 0.649 -1.612 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -2.537 0.716 -0.761 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -2.420 -0.173 0.267 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -3.360 -0.469 1.377 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -3.054 -1.881 1.914 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -2.028 -3.201 4.114 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 0.557 -0.600 -1.601 0.00 0.00 -0.283 N ATOM 14 C LIG 1 1.840 -0.485 -0.994 0.00 0.00 +0.039 A ATOM 15 C LIG 1 2.989 -1.002 -1.623 0.00 0.00 -0.025 A ATOM 16 C LIG 1 4.244 -0.910 -0.994 0.00 0.00 +0.014 A ATOM 17 C LIG 1 4.387 -0.311 0.265 0.00 0.00 -0.006 A ATOM 18 C LIG 1 3.261 0.236 0.896 0.00 0.00 +0.027 A ATOM 19 C LIG 1 2.927 -1.609 -3.001 0.00 0.00 +0.038 C ATOM 20 C LIG 1 1.502 -1.887 -3.447 0.00 0.00 +0.024 C ATOM 21 C LIG 1 2.009 0.143 0.253 0.00 0.00 +0.033 A ATOM 22 C LIG 1 0.609 -0.716 -3.066 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 5.705 -0.266 0.864 0.00 0.00 +0.020 A ATOM 24 C LIG 1 6.792 0.368 0.301 0.00 0.00 +0.116 A ATOM 25 N LIG 1 7.829 0.183 1.170 0.00 0.00 -0.274 N ATOM 26 C LIG 1 9.182 0.661 1.024 0.00 0.00 +0.172 C ATOM 27 N LIG 1 7.492 -0.525 2.263 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 6.200 -0.806 2.071 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 3.345 0.908 2.244 0.00 0.00 +0.372 C ATOM 30 F LIG 1 3.481 0.006 3.257 0.00 0.00 -0.204 F ATOM 31 F LIG 1 2.229 1.631 2.555 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 -3.630 1.626 -1.090 0.00 0.00 +0.110 C ATOM 33 C LIG 1 -4.854 0.879 -1.623 0.00 0.00 +0.042 C ATOM 34 C LIG 1 -5.961 1.853 -2.035 0.00 0.00 +0.086 C ATOM 35 N LIG 1 -6.018 3.072 -1.218 0.00 0.00 -0.305 NA ATOM 36 C LIG 1 -7.367 3.630 -1.196 0.00 0.00 +0.104 C ATOM 37 C LIG 1 -5.485 2.879 0.127 0.00 0.00 +0.086 C ATOM 38 C LIG 1 -3.983 2.601 0.046 0.00 0.00 +0.042 C ENDBRANCH 8 32 TORSDOF 4