REMARK Name = BDB014316 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.151 -1.884 -0.487 0.00 0.00 +0.070 A ATOM 2 N LIG 1 -1.073 -1.294 0.172 0.00 0.00 -0.330 N ATOM 3 C LIG 1 0.127 -1.835 -0.287 0.00 0.00 +0.109 A ATOM 4 C LIG 1 -0.219 -2.826 -1.199 0.00 0.00 +0.095 A ATOM 5 N LIG 1 0.671 -3.619 -1.824 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 1.931 -3.368 -1.458 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.377 -2.425 -0.591 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.481 -1.605 -0.002 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -1.618 -2.841 -1.335 0.00 0.00 +0.058 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.992 -3.152 -0.156 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.894 -2.133 -0.161 0.00 0.00 -0.047 A ATOM 12 C LIG 1 -4.561 -2.522 -0.323 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -3.564 -1.551 -0.288 0.00 0.00 +0.088 A ATOM 14 N LIG 1 -3.824 -0.240 -0.103 0.00 0.00 -0.253 NA ATOM 15 C LIG 1 -5.117 0.115 0.062 0.00 0.00 +0.112 A ATOM 16 C LIG 1 -6.172 -0.783 0.048 0.00 0.00 +0.023 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.022 -4.213 -2.062 0.00 0.00 +0.375 C ATOM 18 O LIG 1 2.880 -5.110 -2.874 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.238 -3.837 -1.569 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.106 -3.101 -0.925 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.925 -0.598 0.844 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.336 0.225 0.780 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.350 -0.251 0.859 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.622 0.480 2.175 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.723 0.584 -0.373 0.00 0.00 +0.009 C ATOM 26 C LIG 1 3.101 1.993 -0.595 0.00 0.00 +0.005 C ATOM 27 C LIG 1 4.416 2.377 -1.306 0.00 0.00 +0.001 C ATOM 28 C LIG 1 5.109 1.285 -0.464 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.194 -0.382 1.317 0.00 0.00 +0.157 C BRANCH 29 30 ATOM 30 C LIG 1 -0.895 1.070 1.005 0.00 0.00 -0.028 A ATOM 31 C LIG 1 -0.379 1.886 2.026 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -0.083 3.231 1.790 0.00 0.00 +0.013 A ATOM 33 C LIG 1 -0.304 3.797 0.528 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -0.852 2.996 -0.482 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.146 1.650 -0.245 0.00 0.00 +0.006 A BRANCH 33 36 ATOM 36 C LIG 1 -0.002 5.254 0.277 0.00 0.00 +0.417 C ATOM 37 F LIG 1 1.054 5.709 1.008 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.050 6.064 0.588 0.00 0.00 -0.166 F ATOM 39 F LIG 1 0.307 5.521 -1.023 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9