REMARK Name = BDB031382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.410 -1.470 -0.616 0.00 0.00 -0.324 N ATOM 2 C LIG 1 -0.349 -0.979 0.287 0.00 0.00 +0.120 C ATOM 3 C LIG 1 1.040 -1.480 -0.175 0.00 0.00 +0.103 C ATOM 4 N LIG 1 1.346 -1.097 -1.574 0.00 0.00 -0.295 NA ATOM 5 C LIG 1 0.274 -1.628 -2.449 0.00 0.00 +0.103 C ATOM 6 C LIG 1 -1.136 -1.142 -2.038 0.00 0.00 +0.120 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.446 -1.091 0.448 0.00 0.00 +0.129 A ATOM 8 N LIG 1 -5.125 -1.894 -0.587 0.00 0.00 -0.213 NA ATOM 9 C LIG 1 -3.811 -1.992 -0.890 0.00 0.00 +0.235 A ATOM 10 F LIG 1 -3.515 -2.839 -1.892 0.00 0.00 -0.182 F ATOM 11 C LIG 1 -2.756 -1.317 -0.236 0.00 0.00 +0.085 A ATOM 12 C LIG 1 -3.152 -0.516 0.842 0.00 0.00 +0.030 A ATOM 13 C LIG 1 -4.500 -0.395 1.191 0.00 0.00 +0.035 A BRANCH 7 16 ATOM 14 N LIG 1 -7.338 0.238 1.265 0.00 0.00 -0.308 N ATOM 15 H LIG 1 -6.764 1.049 1.067 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -6.906 -0.989 0.779 0.00 0.00 +0.263 C ATOM 17 O LIG 1 -7.667 -1.936 0.609 0.00 0.00 -0.269 OA BRANCH 14 18 ATOM 18 C LIG 1 -8.761 0.506 1.409 0.00 0.00 +0.132 C BRANCH 18 19 ATOM 19 C LIG 1 -9.371 0.996 0.092 0.00 0.00 +0.178 C BRANCH 19 21 ATOM 20 C LIG 1 -9.453 3.369 0.255 0.00 0.00 +0.194 C ATOM 21 O LIG 1 -8.783 2.245 -0.302 0.00 0.00 -0.381 OA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 14 18 ENDBRANCH 7 16 ENDBRANCH 1 11 BRANCH 4 22 ATOM 22 C LIG 1 2.652 -1.628 -2.001 0.00 0.00 +0.122 C BRANCH 22 23 ATOM 23 C LIG 1 3.817 -0.920 -1.349 0.00 0.00 +0.004 A ATOM 24 C LIG 1 4.793 -1.645 -0.656 0.00 0.00 +0.153 A ATOM 25 F LIG 1 4.689 -2.980 -0.553 0.00 0.00 -0.203 F ATOM 26 C LIG 1 5.878 -1.003 -0.062 0.00 0.00 +0.104 A ATOM 27 N LIG 1 6.851 -1.743 0.636 0.00 0.00 -0.317 N ATOM 28 H LIG 1 6.759 -2.750 0.705 0.00 0.00 +0.169 HD ATOM 29 C LIG 1 7.950 -1.179 1.250 0.00 0.00 +0.275 A ATOM 30 C LIG 1 8.044 0.246 1.128 0.00 0.00 +0.132 A ATOM 31 N LIG 1 7.103 0.972 0.451 0.00 0.00 -0.225 N ATOM 32 N LIG 1 7.359 2.298 0.445 0.00 0.00 -0.171 NA ATOM 33 C LIG 1 8.500 2.412 1.139 0.00 0.00 +0.061 A ATOM 34 C LIG 1 9.113 3.745 1.352 0.00 0.00 +0.067 C ATOM 35 C LIG 1 8.969 1.156 1.589 0.00 0.00 +0.058 A ATOM 36 O LIG 1 8.763 -1.877 1.845 0.00 0.00 -0.266 OA ATOM 37 C LIG 1 5.989 0.386 -0.170 0.00 0.00 +0.092 A ATOM 38 C LIG 1 5.037 1.137 -0.859 0.00 0.00 +0.030 A ATOM 39 C LIG 1 3.955 0.478 -1.449 0.00 0.00 +0.010 A ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7