REMARK Name = BDB040943 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.253 -0.993 1.884 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.016 -0.171 1.031 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.961 1.212 1.032 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -3.144 1.617 0.371 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -3.809 0.568 -0.124 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -3.714 2.981 0.216 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -0.921 1.943 1.815 0.00 0.00 +0.083 C ATOM 8 C LIG 1 0.270 1.002 2.107 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.011 -0.507 0.118 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.276 -0.331 2.672 0.00 0.00 +0.242 C ATOM 11 O LIG 1 0.165 -0.804 3.721 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.537 3.220 1.084 0.00 0.00 -0.037 A ATOM 13 C LIG 1 -0.463 4.420 1.819 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.095 5.617 1.200 0.00 0.00 +0.038 A ATOM 15 C LIG 1 0.208 5.624 -0.154 0.00 0.00 +0.123 A ATOM 16 F LIG 1 0.558 6.773 -0.747 0.00 0.00 -0.205 F ATOM 17 C LIG 1 0.155 4.457 -0.902 0.00 0.00 +0.038 A ATOM 18 C LIG 1 -0.212 3.258 -0.285 0.00 0.00 +0.007 A ENDBRANCH 7 12 BRANCH 9 19 ATOM 19 C LIG 1 -3.200 -1.696 -0.639 0.00 0.00 +0.067 A ATOM 20 C LIG 1 -4.447 -1.945 -1.232 0.00 0.00 +0.028 A ATOM 21 C LIG 1 -4.643 -3.098 -1.994 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.594 -3.995 -2.187 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -2.343 -3.735 -1.628 0.00 0.00 +0.002 A ATOM 24 C LIG 1 -2.141 -2.583 -0.864 0.00 0.00 +0.028 A ENDBRANCH 9 19 BRANCH 8 25 ATOM 25 N LIG 1 1.088 0.657 0.932 0.00 0.00 -0.299 N ATOM 26 H LIG 1 0.621 0.158 0.187 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 2.455 0.514 1.038 0.00 0.00 +0.245 C ATOM 28 O LIG 1 3.091 0.797 2.044 0.00 0.00 -0.270 OA BRANCH 27 29 ATOM 29 C LIG 1 3.143 -0.053 -0.153 0.00 0.00 +0.040 A ATOM 30 C LIG 1 4.300 -0.815 0.045 0.00 0.00 +0.058 A ATOM 31 C LIG 1 4.978 -1.373 -1.042 0.00 0.00 +0.121 A ATOM 32 C LIG 1 4.495 -1.159 -2.334 0.00 0.00 +0.045 A ATOM 33 C LIG 1 3.349 -0.385 -2.538 0.00 0.00 +0.004 A ATOM 34 C LIG 1 2.673 0.171 -1.452 0.00 0.00 +0.013 A BRANCH 31 35 ATOM 35 O LIG 1 6.085 -2.104 -0.709 0.00 0.00 -0.495 OA ATOM 36 C LIG 1 6.849 -2.645 -1.780 0.00 0.00 +0.277 C ENDBRANCH 31 35 ENDBRANCH 27 29 ENDBRANCH 8 25 BRANCH 1 38 ATOM 37 C LIG 1 -0.703 -3.399 2.305 0.00 0.00 +0.025 C ATOM 38 C LIG 1 -1.738 -2.283 2.396 0.00 0.00 +0.112 C ENDBRANCH 1 38 TORSDOF 6