REMARK Name = BDB024455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.781 -0.343 -4.053 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.740 -1.145 -3.128 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.303 -2.020 -2.915 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -0.190 -2.765 -2.240 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.869 -1.227 -2.165 0.00 0.00 +0.037 A ATOM 6 C LIG 1 3.166 -0.978 -2.635 0.00 0.00 +0.014 A ATOM 7 C LIG 1 4.251 -1.036 -1.758 0.00 0.00 +0.014 A ATOM 8 C LIG 1 4.034 -1.313 -0.405 0.00 0.00 +0.037 A ATOM 9 C LIG 1 2.742 -1.565 0.070 0.00 0.00 +0.014 A ATOM 10 C LIG 1 1.657 -1.514 -0.809 0.00 0.00 +0.014 A BRANCH 8 11 ATOM 11 C LIG 1 5.197 -1.381 0.506 0.00 0.00 +0.247 C ATOM 12 N LIG 1 5.149 -0.645 1.677 0.00 0.00 -0.287 N ATOM 13 C LIG 1 6.318 -0.566 2.543 0.00 0.00 +0.102 C ATOM 14 C LIG 1 7.291 0.475 1.935 0.00 0.00 +0.182 C ATOM 15 O LIG 1 6.678 1.782 1.857 0.00 0.00 -0.376 OA ATOM 16 C LIG 1 5.381 1.736 1.224 0.00 0.00 +0.182 C ATOM 17 C LIG 1 5.701 -0.034 3.844 0.00 0.00 +0.027 C ATOM 18 C LIG 1 4.467 0.767 3.383 0.00 0.00 +0.027 C ATOM 19 C LIG 1 4.479 0.642 1.853 0.00 0.00 +0.102 C ATOM 20 O LIG 1 6.148 -2.092 0.193 0.00 0.00 -0.270 OA ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 3 21 ATOM 21 C LIG 1 -1.464 -2.055 -3.788 0.00 0.00 +0.137 C BRANCH 21 22 ATOM 22 C LIG 1 -2.743 -1.560 -3.088 0.00 0.00 +0.145 C BRANCH 22 23 ATOM 23 O LIG 1 -3.879 -1.994 -3.850 0.00 0.00 -0.389 OA ATOM 24 H LIG 1 -3.929 -2.966 -3.779 0.00 0.00 +0.210 HD ENDBRANCH 22 23 BRANCH 22 25 ATOM 25 C LIG 1 -2.750 -0.013 -2.956 0.00 0.00 +0.117 C BRANCH 25 26 ATOM 26 N LIG 1 -3.732 0.596 -2.035 0.00 0.00 -0.295 NA ATOM 27 C LIG 1 -3.415 0.317 -0.615 0.00 0.00 +0.122 C ATOM 28 C LIG 1 -4.468 0.908 0.270 0.00 0.00 -0.005 A ATOM 29 C LIG 1 -5.716 1.268 -0.191 0.00 0.00 +0.023 A ATOM 30 N LIG 1 -6.448 1.757 0.849 0.00 0.00 -0.358 N ATOM 31 H LIG 1 -7.393 2.108 0.793 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -5.697 1.702 2.005 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -6.029 2.079 3.312 0.00 0.00 +0.026 A ATOM 34 C LIG 1 -5.057 1.911 4.303 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.803 1.389 3.998 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -3.485 1.016 2.687 0.00 0.00 +0.010 A ATOM 37 C LIG 1 -6.145 1.166 -1.610 0.00 0.00 +0.069 C ATOM 38 C LIG 1 -4.446 1.175 1.668 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -5.133 0.272 -2.378 0.00 0.00 +0.091 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 21 22 ENDBRANCH 3 21 TORSDOF 7