REMARK Name = BDB040822 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.185 -2.112 0.319 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -1.550 -2.894 -0.706 0.00 0.00 +0.129 C ATOM 3 C LIG 1 -0.261 -2.809 0.133 0.00 0.00 +0.111 C ATOM 4 C LIG 1 -0.931 -1.587 0.790 0.00 0.00 +0.129 C ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -5.900 -0.062 0.066 0.00 0.00 +0.035 A ATOM 6 C LIG 1 -5.627 -1.171 -0.733 0.00 0.00 +0.132 A ATOM 7 F LIG 1 -6.553 -1.616 -1.595 0.00 0.00 -0.205 F ATOM 8 C LIG 1 -4.410 -1.849 -0.657 0.00 0.00 +0.062 A ATOM 9 C LIG 1 -3.413 -1.427 0.229 0.00 0.00 +0.035 A ATOM 10 C LIG 1 -3.684 -0.324 1.046 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -4.906 0.343 0.957 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -5.122 1.394 1.761 0.00 0.00 -0.205 F BRANCH 5 19 ATOM 13 O LIG 1 -10.005 3.537 1.028 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 -9.163 2.680 0.774 0.00 0.00 +0.219 C ATOM 15 N LIG 1 -8.005 2.998 0.112 0.00 0.00 -0.256 N ATOM 16 H LIG 1 -7.895 3.970 -0.142 0.00 0.00 +0.157 HD ATOM 17 C LIG 1 -7.050 2.141 -0.381 0.00 0.00 +0.227 C ATOM 18 O LIG 1 -6.161 2.567 -1.116 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 -7.223 0.662 -0.040 0.00 0.00 +0.111 C ATOM 20 C LIG 1 -8.051 0.493 1.239 0.00 0.00 +0.027 C ATOM 21 C LIG 1 -9.377 1.221 1.092 0.00 0.00 +0.097 C ENDBRANCH 5 19 ENDBRANCH 1 9 BRANCH 3 22 ATOM 22 N LIG 1 0.967 -2.536 -0.633 0.00 0.00 -0.275 N ATOM 23 H LIG 1 1.051 -2.749 -1.617 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 2.089 -2.014 -0.061 0.00 0.00 +0.401 C ATOM 25 O LIG 1 2.197 -1.701 1.114 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 3.053 -1.892 -1.004 0.00 0.00 -0.444 OA BRANCH 26 27 ATOM 27 C LIG 1 4.284 -1.380 -0.549 0.00 0.00 +0.118 C ATOM 28 C LIG 1 4.594 -0.007 0.105 0.00 0.00 +0.063 C ATOM 29 C LIG 1 6.005 -0.671 -0.038 0.00 0.00 +0.044 C ATOM 30 C LIG 1 5.525 -1.117 -1.454 0.00 0.00 +0.063 C ATOM 31 C LIG 1 5.282 -1.988 0.458 0.00 0.00 +0.063 C BRANCH 29 32 ATOM 32 C LIG 1 7.355 -0.222 0.423 0.00 0.00 +0.170 C ATOM 33 O LIG 1 8.117 -0.981 1.035 0.00 0.00 -0.291 OA BRANCH 32 34 ATOM 34 C LIG 1 7.814 1.172 0.168 0.00 0.00 +0.018 A ATOM 35 C LIG 1 7.225 1.991 -0.801 0.00 0.00 +0.011 A ATOM 36 C LIG 1 7.694 3.294 -0.999 0.00 0.00 +0.001 A ATOM 37 C LIG 1 8.755 3.782 -0.238 0.00 0.00 +0.000 A ATOM 38 C LIG 1 9.354 2.969 0.722 0.00 0.00 +0.001 A ATOM 39 C LIG 1 8.887 1.669 0.922 0.00 0.00 +0.011 A ENDBRANCH 32 34 ENDBRANCH 29 32 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 3 22 TORSDOF 7