REMARK Name = BDB025092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.622 0.925 0.937 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.710 1.462 0.011 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.000 2.759 -0.649 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.159 2.629 -1.654 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.814 3.386 -1.400 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.526 3.173 -0.640 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.318 1.693 -0.517 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.047 1.104 -0.680 0.00 0.00 +0.096 A ATOM 9 N LIG 1 -0.150 1.702 -0.977 0.00 0.00 -0.214 NA ATOM 10 C LIG 1 -1.054 0.744 -0.976 0.00 0.00 +0.204 A ATOM 11 N LIG 1 -0.457 -0.490 -0.787 0.00 0.00 -0.308 N ATOM 12 C LIG 1 0.886 -0.266 -0.534 0.00 0.00 +0.071 A ATOM 13 C LIG 1 1.952 -1.110 -0.215 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.209 -0.516 -0.041 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.415 0.865 -0.181 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.480 -0.107 1.584 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.053 -1.819 -0.889 0.00 0.00 +0.091 C ATOM 18 C LIG 1 -2.006 -2.027 -2.075 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -2.382 -3.504 -2.233 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.702 -4.208 -0.902 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.853 -3.237 0.271 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.650 -2.304 0.443 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -1.652 -5.248 -0.568 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.445 -5.133 -0.704 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -2.181 -6.370 -0.045 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -1.405 -6.940 0.141 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.670 1.236 2.056 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.725 1.719 1.100 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 N LIG 1 -2.400 0.890 -1.168 0.00 0.00 -0.274 N ATOM 30 C LIG 1 -2.747 2.071 -1.981 0.00 0.00 +0.138 C BRANCH 29 31 ATOM 31 C LIG 1 -3.287 0.846 -0.045 0.00 0.00 +0.036 A ATOM 32 C LIG 1 -4.615 0.437 -0.231 0.00 0.00 +0.027 A ATOM 33 C LIG 1 -5.503 0.371 0.847 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -5.086 0.715 2.134 0.00 0.00 +0.120 A ATOM 35 C LIG 1 -3.770 1.127 2.333 0.00 0.00 +0.047 A ATOM 36 C LIG 1 -2.880 1.192 1.253 0.00 0.00 +0.027 A BRANCH 34 37 ATOM 37 O LIG 1 -6.051 0.606 3.096 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -5.676 0.953 4.423 0.00 0.00 +0.277 C ENDBRANCH 34 37 ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 7