REMARK Name = BDB024948 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.842 -0.162 -1.484 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.584 -0.745 -1.732 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.641 -2.029 -2.455 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.172 -3.148 -1.542 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.314 -2.420 -3.100 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.215 -2.430 -2.060 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.151 -1.092 -1.381 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.918 -0.636 -0.859 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.291 -1.284 -0.829 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -1.137 -0.467 -0.235 0.00 0.00 +0.116 A ATOM 11 N LIG 1 -0.517 0.731 0.085 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.810 0.623 -0.287 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.906 1.479 -0.206 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.132 1.011 -0.705 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.303 -0.272 -1.251 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.867 -0.509 -2.069 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.157 1.900 0.686 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -0.657 2.184 2.116 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -1.010 3.595 2.623 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.191 4.206 1.868 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.968 4.283 0.355 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.123 3.140 -0.214 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 0.183 4.529 2.567 0.00 0.00 +0.308 C ATOM 24 O LIG 1 1.164 4.425 1.852 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 0.059 5.567 3.415 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 0.879 6.089 3.284 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.157 1.304 -0.205 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.866 0.765 -0.489 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.579 -0.806 0.039 0.00 0.00 +0.073 C ATOM 30 C LIG 1 -3.451 -0.333 -1.129 0.00 0.00 +0.017 C BRANCH 29 31 ATOM 31 C LIG 1 -2.720 -2.321 0.271 0.00 0.00 +0.154 C BRANCH 31 32 ATOM 32 N LIG 1 -4.048 -2.710 0.710 0.00 0.00 -0.270 N ATOM 33 N LIG 1 -4.534 -2.243 1.875 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 -5.752 -2.784 1.950 0.00 0.00 +0.143 A ATOM 35 C LIG 1 -6.051 -3.611 0.847 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -4.915 -3.541 0.062 0.00 0.00 +0.117 A BRANCH 35 37 ATOM 37 C LIG 1 -7.298 -4.374 0.614 0.00 0.00 +0.374 C ATOM 38 F LIG 1 -7.719 -4.249 -0.673 0.00 0.00 -0.204 F ATOM 39 F LIG 1 -8.315 -3.914 1.392 0.00 0.00 -0.204 F ENDBRANCH 35 37 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 8