REMARK Name = BDB029141 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.194 -0.386 3.021 0.00 0.00 +0.086 C ATOM 2 C LIG 1 -2.064 -0.325 1.785 0.00 0.00 +0.111 A ATOM 3 N LIG 1 -3.438 -0.118 1.964 0.00 0.00 -0.299 N ATOM 4 C LIG 1 -4.015 0.062 3.286 0.00 0.00 +0.153 C ATOM 5 C LIG 1 -4.330 -0.104 0.878 0.00 0.00 +0.264 A ATOM 6 O LIG 1 -5.548 0.028 0.987 0.00 0.00 -0.267 OA ATOM 7 C LIG 1 -3.680 -0.261 -0.404 0.00 0.00 +0.091 A ATOM 8 C LIG 1 -4.149 -0.296 -1.745 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -3.029 -0.441 -2.547 0.00 0.00 +0.097 A ATOM 10 N LIG 1 -1.916 -0.471 -1.737 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -2.313 -0.409 -0.427 0.00 0.00 +0.149 A ATOM 12 N LIG 1 -1.474 -0.466 0.630 0.00 0.00 -0.216 NA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 -5.499 -0.238 -2.267 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -5.874 0.709 -3.227 0.00 0.00 +0.170 A ATOM 15 F LIG 1 -4.982 1.590 -3.706 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -7.184 0.756 -3.697 0.00 0.00 +0.201 A ATOM 17 F LIG 1 -7.522 1.670 -4.622 0.00 0.00 -0.199 F ATOM 18 C LIG 1 -8.146 -0.133 -3.215 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -7.786 -1.076 -2.242 0.00 0.00 +0.081 A ATOM 20 C LIG 1 -6.462 -1.139 -1.786 0.00 0.00 +0.028 A BRANCH 19 21 ATOM 21 C LIG 1 -8.755 -2.034 -1.657 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -8.427 -3.164 -1.310 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -10.044 -1.586 -1.504 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -10.618 -2.199 -0.928 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -10.210 -0.590 -1.376 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -9.410 -0.052 -3.743 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -9.917 -0.847 -3.485 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 8 13 BRANCH 10 28 ATOM 28 C LIG 1 -0.550 -0.637 -2.197 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 -0.097 0.490 -3.102 0.00 0.00 +0.237 C ATOM 30 N LIG 1 0.341 1.684 -2.565 0.00 0.00 -0.283 N ATOM 31 H LIG 1 0.813 2.190 -3.312 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.103 0.366 -4.329 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 0.978 1.744 -1.305 0.00 0.00 +0.057 A ATOM 34 C LIG 1 0.339 2.273 -0.186 0.00 0.00 +0.080 A ATOM 35 CL LIG 1 -1.230 2.979 -0.251 0.00 0.00 -0.080 Cl ATOM 36 C LIG 1 1.033 2.249 1.010 0.00 0.00 +0.134 A ATOM 37 N LIG 1 2.289 1.755 1.159 0.00 0.00 -0.239 NA ATOM 38 C LIG 1 2.907 1.286 0.058 0.00 0.00 +0.123 A ATOM 39 C LIG 1 2.288 1.282 -1.192 0.00 0.00 +0.068 A BRANCH 38 40 ATOM 40 N LIG 1 4.199 0.733 0.143 0.00 0.00 -0.310 N ATOM 41 C LIG 1 4.256 -0.439 1.051 0.00 0.00 +0.086 C ATOM 42 C LIG 1 3.315 -1.563 0.599 0.00 0.00 +0.029 C ATOM 43 C LIG 1 5.719 -0.991 1.074 0.00 0.00 +0.107 C ATOM 44 N LIG 1 6.795 0.018 1.250 0.00 0.00 -0.297 NA ATOM 45 C LIG 1 6.225 1.337 1.557 0.00 0.00 +0.103 C ATOM 46 C LIG 1 5.175 1.795 0.512 0.00 0.00 +0.122 C BRANCH 44 47 ATOM 47 C LIG 1 7.869 -0.447 2.152 0.00 0.00 +0.051 C ATOM 48 C LIG 1 8.919 0.632 2.456 0.00 0.00 +0.024 C ATOM 49 C LIG 1 8.594 -1.650 1.524 0.00 0.00 +0.024 C ENDBRANCH 44 47 ENDBRANCH 38 40 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 10 28 TORSDOF 8