REMARK Name = BDB025256 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.573 0.023 0.047 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.432 -0.748 0.330 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.635 -2.211 0.418 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.400 -2.591 1.698 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.349 -3.050 0.367 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.349 -2.433 -0.585 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.032 -1.060 -0.068 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.718 -0.549 -0.047 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.449 -1.156 -0.407 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.437 -0.301 -0.165 0.00 0.00 +0.147 A ATOM 11 N LIG 1 -0.891 0.946 0.147 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.472 0.745 0.380 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.500 1.573 0.847 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.801 1.053 0.847 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.092 -0.233 0.371 0.00 0.00 +0.045 A ATOM 16 O LIG 1 6.708 -0.448 -0.014 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.425 2.306 0.004 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.720 2.670 0.738 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.040 4.169 0.643 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.985 4.684 -0.802 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -1.730 4.263 -1.568 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.460 2.764 -1.464 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -2.145 4.965 1.569 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -1.108 5.536 1.281 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.594 4.963 2.839 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.940 5.502 3.332 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 6.476 2.124 -0.516 0.00 0.00 +0.282 C ATOM 28 O LIG 1 5.322 1.338 -0.217 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.916 -0.690 -0.277 0.00 0.00 +0.149 C ATOM 30 C LIG 1 -3.660 -0.594 1.065 0.00 0.00 +0.055 C BRANCH 29 31 ATOM 31 C LIG 1 -3.141 -2.110 -0.862 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -2.722 -3.280 -0.183 0.00 0.00 +0.127 A ATOM 33 C LIG 1 -2.965 -4.556 -0.720 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -3.603 -4.692 -1.949 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -4.016 -3.557 -2.625 0.00 0.00 +0.124 A ATOM 36 F LIG 1 -4.647 -3.683 -3.800 0.00 0.00 -0.205 F ATOM 37 C LIG 1 -3.803 -2.286 -2.097 0.00 0.00 +0.048 A BRANCH 32 38 ATOM 38 O LIG 1 -2.146 -3.139 1.053 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -1.022 -3.986 1.285 0.00 0.00 +0.277 C ENDBRANCH 32 38 ENDBRANCH 29 31 BRANCH 29 40 ATOM 40 O LIG 1 -3.495 0.271 -1.170 0.00 0.00 -0.376 OA ATOM 41 H LIG 1 -2.976 0.193 -1.991 0.00 0.00 +0.211 HD ENDBRANCH 29 40 ENDBRANCH 10 29 TORSDOF 8