REMARK Name = BDB010539 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.170 0.610 0.416 0.00 0.00 -0.308 N ATOM 2 C LIG 1 -0.719 1.645 0.605 0.00 0.00 +0.116 A ATOM 3 C LIG 1 -0.474 2.050 1.910 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -1.177 2.994 2.558 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 -2.159 3.508 1.804 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -2.462 3.210 0.527 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 0.582 1.390 2.460 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -1.716 2.285 -0.123 0.00 0.00 +0.103 A ATOM 9 C LIG 1 0.997 0.571 1.525 0.00 0.00 +0.201 A ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -2.021 2.091 -1.533 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -1.058 2.323 -2.526 0.00 0.00 +0.151 A ATOM 12 F LIG 1 0.183 2.693 -2.164 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -1.358 2.153 -3.878 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -0.150 2.407 -5.079 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -2.639 1.766 -4.267 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -3.619 1.554 -3.298 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.314 1.722 -1.944 0.00 0.00 +0.013 A ENDBRANCH 8 10 BRANCH 5 18 ATOM 18 C LIG 1 -2.997 4.528 2.474 0.00 0.00 +0.220 A ATOM 19 N LIG 1 -2.717 4.880 3.740 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -1.975 4.526 4.321 0.00 0.00 +0.174 HD ATOM 21 C LIG 1 -3.619 5.803 4.095 0.00 0.00 +0.440 A ATOM 22 O LIG 1 -3.686 6.361 5.179 0.00 0.00 -0.221 OA ATOM 23 O LIG 1 -4.462 6.019 3.033 0.00 0.00 -0.295 OA ATOM 24 N LIG 1 -4.016 5.154 1.981 0.00 0.00 -0.051 NA ENDBRANCH 5 18 BRANCH 9 25 ATOM 25 N LIG 1 2.072 -0.261 1.579 0.00 0.00 -0.289 N ATOM 26 C LIG 1 3.381 0.431 1.338 0.00 0.00 +0.132 C ATOM 27 C LIG 1 4.517 -0.112 2.254 0.00 0.00 +0.187 C ATOM 28 O LIG 1 4.547 -1.538 2.396 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 3.262 -2.111 2.672 0.00 0.00 +0.179 C ATOM 30 C LIG 1 2.114 -1.100 2.793 0.00 0.00 +0.136 C BRANCH 26 31 ATOM 31 C LIG 1 3.718 0.363 -0.148 0.00 0.00 -0.025 A ATOM 32 C LIG 1 4.223 -0.802 -0.747 0.00 0.00 +0.005 A ATOM 33 C LIG 1 4.480 -0.844 -2.119 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.227 0.272 -2.913 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.719 1.433 -2.338 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.467 1.480 -0.966 0.00 0.00 +0.005 A ENDBRANCH 26 31 ENDBRANCH 9 25 BRANCH 1 37 ATOM 37 C LIG 1 0.199 -0.360 -0.663 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -2.752 -5.419 -0.513 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -2.189 -4.041 -0.855 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -0.680 -4.120 -1.109 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -0.086 -2.745 -1.408 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -0.390 -1.735 -0.290 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -1.903 -1.661 -0.033 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.498 -3.037 0.262 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6