REMARK Name = BDB032212 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.029 0.763 0.056 0.00 0.00 +0.215 A ATOM 2 N LIG 1 0.654 0.634 -1.133 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 1.993 0.824 -1.137 0.00 0.00 +0.119 A ATOM 4 C LIG 1 2.743 1.148 -0.010 0.00 0.00 -0.012 A ATOM 5 C LIG 1 2.061 1.264 1.204 0.00 0.00 +0.012 A ATOM 6 C LIG 1 0.682 1.071 1.238 0.00 0.00 +0.067 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.337 0.582 0.144 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.948 0.267 -1.110 0.00 0.00 +0.234 C BRANCH 8 12 ATOM 9 N LIG 1 -6.077 -0.188 0.131 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 -5.021 -0.889 0.870 0.00 0.00 +0.085 C ATOM 11 C LIG 1 -3.789 -1.114 -0.015 0.00 0.00 +0.022 C ATOM 12 C LIG 1 -3.460 0.090 -0.917 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -4.124 1.351 -0.359 0.00 0.00 +0.022 C ATOM 14 C LIG 1 -5.646 1.168 -0.259 0.00 0.00 +0.085 C BRANCH 9 15 ATOM 15 C LIG 1 -7.338 -0.176 0.911 0.00 0.00 +0.118 C BRANCH 15 17 ATOM 16 C LIG 1 -8.798 -0.879 -1.073 0.00 0.00 +0.042 C ATOM 17 C LIG 1 -8.643 0.091 0.104 0.00 0.00 +0.073 C ATOM 18 C LIG 1 -9.849 -0.044 1.041 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 19 O LIG 1 -8.675 1.434 -0.390 0.00 0.00 -0.388 OA ATOM 20 H LIG 1 -8.124 1.453 -1.190 0.00 0.00 +0.210 HD ENDBRANCH 17 19 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 21 ATOM 21 C LIG 1 4.232 1.337 -0.107 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 4.873 0.037 -0.243 0.00 0.00 -0.340 N ATOM 23 H LIG 1 4.442 -0.677 0.340 0.00 0.00 +0.146 HD BRANCH 22 24 ATOM 24 C LIG 1 6.268 -0.056 -0.240 0.00 0.00 +0.028 A ATOM 25 C LIG 1 6.851 -1.320 -0.062 0.00 0.00 +0.031 A ATOM 26 C LIG 1 8.245 -1.518 -0.108 0.00 0.00 -0.011 A ATOM 27 C LIG 1 9.095 -0.425 -0.360 0.00 0.00 +0.022 A ATOM 28 C LIG 1 10.485 -0.674 -0.385 0.00 0.00 +0.124 A ATOM 29 N LIG 1 11.029 -1.892 -0.203 0.00 0.00 -0.240 NA ATOM 30 C LIG 1 10.182 -2.917 0.022 0.00 0.00 +0.113 A ATOM 31 C LIG 1 8.507 0.836 -0.589 0.00 0.00 +0.014 A ATOM 32 C LIG 1 8.807 -2.784 0.083 0.00 0.00 +0.028 A ATOM 33 C LIG 1 7.118 1.009 -0.543 0.00 0.00 +0.023 A BRANCH 28 34 ATOM 34 N LIG 1 11.413 0.349 -0.610 0.00 0.00 -0.343 N ATOM 35 H LIG 1 11.302 1.085 0.076 0.00 0.00 +0.144 HD ATOM 36 H LIG 1 12.330 -0.087 -0.542 0.00 0.00 +0.144 HD ENDBRANCH 28 34 ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 10