REMARK Name = BDB049111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.345 1.953 -0.075 0.00 0.00 +0.111 A ATOM 2 N LIG 1 1.238 1.032 0.949 0.00 0.00 -0.323 N ATOM 3 C LIG 1 2.209 0.070 0.761 0.00 0.00 +0.069 A ATOM 4 C LIG 1 2.868 0.472 -0.394 0.00 0.00 +0.090 A ATOM 5 C LIG 1 3.937 -0.293 -0.887 0.00 0.00 +0.038 A ATOM 6 C LIG 1 4.333 -1.464 -0.213 0.00 0.00 -0.016 A ATOM 7 C LIG 1 3.638 -1.836 0.952 0.00 0.00 +0.010 A ATOM 8 C LIG 1 2.570 -1.085 1.463 0.00 0.00 +0.028 A ATOM 9 N LIG 1 2.328 1.628 -0.892 0.00 0.00 -0.232 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 5.450 -2.282 -0.721 0.00 0.00 -0.014 A ATOM 11 C LIG 1 6.502 -2.676 0.122 0.00 0.00 +0.054 A ATOM 12 C LIG 1 7.552 -3.451 -0.365 0.00 0.00 +0.117 A ATOM 13 C LIG 1 7.587 -3.852 -1.696 0.00 0.00 +0.045 A ATOM 14 C LIG 1 6.554 -3.470 -2.548 0.00 0.00 +0.004 A ATOM 15 C LIG 1 5.497 -2.693 -2.064 0.00 0.00 +0.009 A BRANCH 12 16 ATOM 16 O LIG 1 8.542 -3.799 0.506 0.00 0.00 -0.507 OA ATOM 17 H LIG 1 9.214 -4.307 0.024 0.00 0.00 +0.292 HD ENDBRANCH 12 16 ENDBRANCH 6 10 BRANCH 1 18 ATOM 18 C LIG 1 0.467 3.153 -0.248 0.00 0.00 +0.074 C BRANCH 18 20 ATOM 19 C LIG 1 -1.506 4.119 -1.481 0.00 0.00 +0.004 C ATOM 20 C LIG 1 -0.578 2.923 -1.340 0.00 0.00 +0.004 C ENDBRANCH 18 20 ENDBRANCH 1 18 BRANCH 2 21 ATOM 21 C LIG 1 0.302 1.076 2.065 0.00 0.00 +0.158 C BRANCH 21 22 ATOM 22 C LIG 1 -1.109 0.727 1.657 0.00 0.00 -0.028 A ATOM 23 C LIG 1 -2.168 1.575 2.004 0.00 0.00 +0.006 A ATOM 24 C LIG 1 -3.479 1.271 1.627 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -3.770 0.111 0.896 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -2.711 -0.753 0.580 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -1.399 -0.453 0.959 0.00 0.00 +0.006 A BRANCH 25 28 ATOM 28 C LIG 1 -5.146 -0.193 0.464 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -5.915 0.673 -0.343 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -7.240 0.359 -0.681 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -7.811 -0.835 -0.247 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.064 -1.713 0.532 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.750 -1.394 0.886 0.00 0.00 +0.009 A BRANCH 29 34 ATOM 34 C LIG 1 -5.399 1.958 -0.869 0.00 0.00 +0.337 C ATOM 35 O LIG 1 -5.990 3.014 -0.722 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.266 1.828 -1.589 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 -3.906 0.921 -1.622 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 29 34 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 2 21 TORSDOF 9