REMARK Name = BDB053863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.681 -0.520 -2.590 0.00 0.00 +0.145 C ENDROOT BRANCH 1 9 ATOM 2 N LIG 1 -1.461 0.541 0.237 0.00 0.00 -0.346 N ATOM 3 C LIG 1 -2.337 -0.382 -0.329 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.684 -0.843 -1.494 0.00 0.00 +0.040 A ATOM 5 C LIG 1 -2.363 -1.731 -2.350 0.00 0.00 +0.133 A ATOM 6 C LIG 1 -3.646 -2.157 -2.059 0.00 0.00 +0.039 A ATOM 7 C LIG 1 -4.261 -1.728 -0.890 0.00 0.00 +0.010 A ATOM 8 F LIG 1 -1.778 -2.181 -3.470 0.00 0.00 -0.205 F ATOM 9 C LIG 1 -0.369 -0.276 -1.545 0.00 0.00 -0.002 A ATOM 10 C LIG 1 -3.641 -0.856 0.037 0.00 0.00 -0.009 A ATOM 11 C LIG 1 -0.276 0.561 -0.458 0.00 0.00 +0.092 A BRANCH 2 12 ATOM 12 C LIG 1 -1.659 1.445 1.359 0.00 0.00 +0.124 C BRANCH 12 13 ATOM 13 C LIG 1 -1.877 2.903 0.950 0.00 0.00 +0.049 C BRANCH 13 14 ATOM 14 C LIG 1 -3.186 3.129 0.196 0.00 0.00 +0.161 C BRANCH 14 16 ATOM 15 C LIG 1 -3.839 5.332 0.823 0.00 0.00 +0.193 C ATOM 16 O LIG 1 -3.317 4.495 -0.201 0.00 0.00 -0.383 OA ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 2 12 BRANCH 10 17 ATOM 17 C LIG 1 -4.335 -0.464 1.331 0.00 0.00 +0.121 C BRANCH 17 18 ATOM 18 N LIG 1 -5.562 -1.123 1.746 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -6.815 -0.718 1.116 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -7.794 -1.893 0.923 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -8.009 -2.660 2.111 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -6.818 -2.889 2.879 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -5.502 -2.513 2.173 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 10 17 ENDBRANCH 1 9 BRANCH 1 24 ATOM 24 N LIG 1 1.981 -0.779 -1.958 0.00 0.00 -0.294 N ATOM 25 C LIG 1 2.856 0.303 -1.799 0.00 0.00 +0.223 C ATOM 26 O LIG 1 2.564 1.442 -2.178 0.00 0.00 -0.275 OA BRANCH 25 27 ATOM 27 C LIG 1 4.231 0.030 -1.174 0.00 0.00 +0.125 C ATOM 28 C LIG 1 4.400 0.794 0.173 0.00 0.00 +0.104 C ATOM 29 C LIG 1 4.668 2.296 -0.080 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.637 2.567 -1.236 0.00 0.00 +0.084 C ATOM 31 N LIG 1 6.295 1.359 -1.736 0.00 0.00 -0.315 NA ATOM 32 H LIG 1 6.924 1.617 -2.502 0.00 0.00 +0.122 HD ATOM 33 C LIG 1 5.294 0.409 -2.231 0.00 0.00 +0.096 C BRANCH 28 34 ATOM 34 C LIG 1 5.461 0.214 1.141 0.00 0.00 -0.012 A ATOM 35 C LIG 1 5.506 0.690 2.473 0.00 0.00 +0.047 A ATOM 36 C LIG 1 6.437 0.199 3.385 0.00 0.00 +0.159 A ATOM 37 F LIG 1 6.450 0.680 4.638 0.00 0.00 -0.202 F ATOM 38 C LIG 1 7.343 -0.776 2.999 0.00 0.00 +0.158 A ATOM 39 F LIG 1 8.244 -1.250 3.871 0.00 0.00 -0.202 F ATOM 40 C LIG 1 7.326 -1.269 1.700 0.00 0.00 +0.041 A ATOM 41 C LIG 1 6.394 -0.776 0.777 0.00 0.00 +0.009 A ENDBRANCH 28 34 BRANCH 28 42 ATOM 42 O LIG 1 3.167 0.689 0.922 0.00 0.00 -0.383 OA ATOM 43 H LIG 1 3.062 -0.247 1.178 0.00 0.00 +0.211 HD ENDBRANCH 28 42 ENDBRANCH 25 27 BRANCH 24 44 ATOM 44 C LIG 1 2.344 -2.154 -1.697 0.00 0.00 +0.077 C ATOM 45 C LIG 1 2.320 -2.694 -0.286 0.00 0.00 +0.024 C ATOM 46 C LIG 1 1.373 -3.242 -1.308 0.00 0.00 +0.024 C ENDBRANCH 24 44 ENDBRANCH 1 24 TORSDOF 12