REMARK Name = BDB061369 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.132 -0.490 0.368 0.00 0.00 +0.128 A ATOM 2 N LIG 1 -2.066 -1.079 -0.195 0.00 0.00 -0.199 NA ATOM 3 C LIG 1 -1.091 -0.302 -0.675 0.00 0.00 +0.219 A ATOM 4 N LIG 1 -1.100 1.028 -0.622 0.00 0.00 -0.199 NA ATOM 5 C LIG 1 -2.136 1.627 -0.027 0.00 0.00 +0.131 A ATOM 6 C LIG 1 -3.184 0.886 0.486 0.00 0.00 +0.087 A ENDROOT BRANCH 1 10 ATOM 7 N LIG 1 -6.412 -3.265 0.871 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 -5.091 -3.492 1.510 0.00 0.00 +0.103 C ATOM 9 C LIG 1 -3.908 -2.741 0.858 0.00 0.00 +0.122 C ATOM 10 N LIG 1 -4.152 -1.290 0.881 0.00 0.00 -0.313 N ATOM 11 C LIG 1 -5.553 -0.874 0.697 0.00 0.00 +0.122 C ATOM 12 C LIG 1 -6.409 -2.010 0.086 0.00 0.00 +0.103 C BRANCH 7 14 ATOM 13 C LIG 1 -8.240 -4.309 -0.476 0.00 0.00 +0.020 C ATOM 14 C LIG 1 -6.817 -4.423 0.062 0.00 0.00 +0.081 C ENDBRANCH 7 14 ENDBRANCH 1 10 BRANCH 3 15 ATOM 15 N LIG 1 -0.006 -0.972 -1.227 0.00 0.00 -0.309 N ATOM 16 H LIG 1 -0.048 -1.918 -0.864 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 1.270 -0.284 -1.088 0.00 0.00 +0.092 C ATOM 18 C LIG 1 2.405 -1.054 -1.782 0.00 0.00 +0.130 C ATOM 19 N LIG 1 3.600 -0.756 -1.005 0.00 0.00 -0.296 N ATOM 20 C LIG 1 4.855 -0.992 -1.527 0.00 0.00 +0.249 C ATOM 21 O LIG 1 5.048 -1.466 -2.644 0.00 0.00 -0.270 OA ATOM 22 C LIG 1 3.259 -0.024 0.206 0.00 0.00 +0.110 C ATOM 23 C LIG 1 1.761 -0.227 0.362 0.00 0.00 +0.043 C BRANCH 20 24 ATOM 24 C LIG 1 6.034 -0.604 -0.737 0.00 0.00 +0.072 A ATOM 25 C LIG 1 6.339 -1.245 0.459 0.00 0.00 +0.136 A ATOM 26 F LIG 1 5.549 -2.214 0.944 0.00 0.00 -0.205 F ATOM 27 C LIG 1 7.479 -0.892 1.178 0.00 0.00 +0.051 A ATOM 28 C LIG 1 8.339 0.108 0.696 0.00 0.00 +0.058 A ATOM 29 C LIG 1 8.041 0.729 -0.530 0.00 0.00 +0.013 A ATOM 30 C LIG 1 6.895 0.372 -1.247 0.00 0.00 +0.016 A BRANCH 28 31 ATOM 31 C LIG 1 9.589 0.474 1.460 0.00 0.00 +0.418 C ATOM 32 F LIG 1 9.984 1.760 1.250 0.00 0.00 -0.166 F ATOM 33 F LIG 1 10.650 -0.307 1.121 0.00 0.00 -0.166 F ATOM 34 F LIG 1 9.441 0.346 2.808 0.00 0.00 -0.166 F ENDBRANCH 28 31 ENDBRANCH 20 24 ENDBRANCH 15 17 ENDBRANCH 3 15 BRANCH 5 35 ATOM 35 N LIG 1 -2.179 3.033 0.124 0.00 0.00 -0.283 N ATOM 36 H LIG 1 -3.099 3.380 -0.109 0.00 0.00 +0.155 HD BRANCH 35 37 ATOM 37 C LIG 1 -1.147 3.906 0.034 0.00 0.00 +0.146 A ATOM 38 N LIG 1 0.150 3.671 0.251 0.00 0.00 -0.158 NA ATOM 39 N LIG 1 0.748 4.850 0.048 0.00 0.00 -0.280 N ATOM 40 H LIG 1 1.757 4.895 0.142 0.00 0.00 +0.189 HD ATOM 41 C LIG 1 -0.117 5.862 -0.255 0.00 0.00 +0.035 A ATOM 42 C LIG 1 0.334 7.248 -0.498 0.00 0.00 +0.065 C ATOM 43 C LIG 1 -1.363 5.276 -0.264 0.00 0.00 +0.068 A ENDBRANCH 35 37 ENDBRANCH 5 35 TORSDOF 8