REMARK Name = BDB033160 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.984 1.648 1.242 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.480 0.344 0.923 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.111 1.011 0.661 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.593 0.518 -0.604 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.865 1.337 -0.834 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.790 1.311 0.307 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 2.117 1.768 1.533 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.840 0.991 1.866 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -0.943 2.304 0.493 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.364 1.308 1.760 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.331 2.072 1.226 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.569 3.317 0.748 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.824 3.783 0.817 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.876 3.143 1.339 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.603 1.917 1.822 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.193 0.137 2.433 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -4.676 -1.423 0.506 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -4.286 -1.086 1.810 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -3.874 -2.123 2.671 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -3.803 -3.447 2.236 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -4.132 -3.745 0.925 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -4.038 -5.007 0.490 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -4.557 -2.750 0.057 0.00 0.00 +0.055 A BRANCH 17 27 ATOM 24 C LIG 1 -8.004 -2.125 -0.601 0.00 0.00 +0.030 C ATOM 25 C LIG 1 -7.540 -0.898 0.198 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.509 -0.126 -0.548 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -5.152 -0.475 -0.518 0.00 0.00 +0.251 C ATOM 28 O LIG 1 -4.296 -0.092 -1.307 0.00 0.00 -0.270 OA ATOM 29 C LIG 1 -7.057 0.697 -1.670 0.00 0.00 +0.099 C ATOM 30 C LIG 1 -6.107 1.720 -2.301 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -8.332 1.455 -1.224 0.00 0.00 +0.182 C ATOM 32 O LIG 1 -9.301 0.586 -0.627 0.00 0.00 -0.376 OA ATOM 33 C LIG 1 -8.753 -0.017 0.547 0.00 0.00 +0.182 C ENDBRANCH 17 27 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.489 0.027 0.500 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.354 -0.456 -0.702 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.204 0.561 -1.251 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.250 0.991 -0.372 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.199 -0.176 -0.062 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.412 -1.365 0.498 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.187 -1.698 -0.355 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.862 -0.622 -1.323 0.00 0.00 -0.189 NA ATOM 42 H LIG 1 7.251 -0.482 -2.139 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 9.403 0.001 -1.657 0.00 0.00 +0.037 S ATOM 44 O LIG 1 9.614 -0.290 -3.059 0.00 0.00 -0.158 OA ATOM 45 O LIG 1 9.393 1.375 -1.199 0.00 0.00 -0.158 OA BRANCH 43 46 ATOM 46 C LIG 1 10.524 -0.927 -0.661 0.00 0.00 +0.199 C ATOM 47 C LIG 1 10.767 -2.365 -1.098 0.00 0.00 +0.190 C ATOM 48 O LIG 1 12.205 -2.174 -0.971 0.00 0.00 -0.376 OA ATOM 49 C LIG 1 11.996 -0.732 -0.997 0.00 0.00 +0.190 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 9