REMARK Name = BDB031040 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.776 0.614 -1.492 0.00 0.00 +0.111 A ATOM 2 C LIG 1 -2.503 1.114 -2.749 0.00 0.00 +0.167 A ATOM 3 F LIG 1 -3.410 1.164 -3.733 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -1.223 1.552 -2.965 0.00 0.00 +0.155 A ATOM 5 N LIG 1 -0.254 1.516 -2.028 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -0.582 1.017 -0.826 0.00 0.00 +0.221 A ATOM 7 N LIG 1 -1.813 0.560 -0.534 0.00 0.00 -0.211 NA ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 -8.810 -0.630 -0.579 0.00 0.00 +0.162 A ATOM 9 S LIG 1 -8.124 0.579 -1.616 0.00 0.00 -0.052 S ATOM 10 C LIG 1 -6.537 0.113 -1.164 0.00 0.00 +0.041 A ATOM 11 C LIG 1 -6.622 -0.931 -0.253 0.00 0.00 +0.080 A ATOM 12 C LIG 1 -5.431 -1.473 0.262 0.00 0.00 +0.029 A ATOM 13 C LIG 1 -4.196 -0.955 -0.153 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -4.101 0.096 -1.082 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -5.301 0.639 -1.588 0.00 0.00 +0.027 A ATOM 16 N LIG 1 -7.903 -1.338 0.063 0.00 0.00 -0.225 NA BRANCH 8 17 ATOM 17 N LIG 1 -10.155 -0.839 -0.430 0.00 0.00 -0.310 N BRANCH 17 19 ATOM 18 C LIG 1 -11.556 1.189 -0.453 0.00 0.00 +0.024 C ATOM 19 C LIG 1 -11.168 -0.095 -1.171 0.00 0.00 +0.103 C ENDBRANCH 17 19 BRANCH 17 20 ATOM 20 C LIG 1 -10.600 -1.885 0.493 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -10.564 -1.413 1.940 0.00 0.00 +0.024 C ENDBRANCH 17 20 ENDBRANCH 8 17 ENDBRANCH 1 14 BRANCH 6 22 ATOM 22 N LIG 1 0.338 0.937 0.203 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -0.062 0.551 1.044 0.00 0.00 +0.156 HD BRANCH 22 24 ATOM 24 C LIG 1 1.667 1.283 0.354 0.00 0.00 +0.125 A ATOM 25 N LIG 1 2.181 1.024 1.583 0.00 0.00 -0.239 NA ATOM 26 C LIG 1 3.480 1.338 1.815 0.00 0.00 +0.126 A ATOM 27 C LIG 1 4.316 1.876 0.856 0.00 0.00 +0.055 A ATOM 28 C LIG 1 3.789 2.158 -0.396 0.00 0.00 +0.018 A ATOM 29 C LIG 1 2.450 1.852 -0.647 0.00 0.00 +0.044 A BRANCH 27 30 ATOM 30 C LIG 1 5.715 2.192 1.171 0.00 0.00 +0.248 C ATOM 31 N LIG 1 6.606 1.139 1.333 0.00 0.00 -0.295 N ATOM 32 C LIG 1 8.005 1.424 1.626 0.00 0.00 +0.123 C ATOM 33 C LIG 1 8.967 0.687 0.670 0.00 0.00 +0.103 C ATOM 34 N LIG 1 8.634 -0.728 0.362 0.00 0.00 -0.297 NA ATOM 35 C LIG 1 7.510 -1.205 1.182 0.00 0.00 +0.103 C ATOM 36 C LIG 1 6.287 -0.268 1.077 0.00 0.00 +0.123 C ATOM 37 O LIG 1 6.019 3.377 1.263 0.00 0.00 -0.270 OA BRANCH 34 38 ATOM 38 C LIG 1 9.825 -1.603 0.359 0.00 0.00 +0.051 C ATOM 39 C LIG 1 9.493 -3.086 0.130 0.00 0.00 +0.024 C ATOM 40 C LIG 1 10.808 -1.172 -0.743 0.00 0.00 +0.024 C ENDBRANCH 34 38 ENDBRANCH 27 30 ENDBRANCH 22 24 ENDBRANCH 6 22 TORSDOF 8