REMARK Name = BDB022177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.324 -1.867 -0.471 0.00 0.00 +0.171 C ATOM 2 C LIG 1 -0.159 -1.695 -0.897 0.00 0.00 +0.083 C ATOM 3 C LIG 1 -0.878 -2.993 -0.763 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -2.075 -3.493 -1.326 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.337 -4.736 -0.895 0.00 0.00 -0.175 NA ATOM 6 N LIG 1 -1.321 -5.023 -0.054 0.00 0.00 -0.253 N ATOM 7 C LIG 1 -1.308 -6.308 0.600 0.00 0.00 +0.174 C ATOM 8 C LIG 1 -3.004 -2.809 -2.259 0.00 0.00 +0.068 C ATOM 9 C LIG 1 -0.413 -4.009 0.036 0.00 0.00 +0.127 A ATOM 10 N LIG 1 0.725 -3.949 0.802 0.00 0.00 -0.269 N ATOM 11 H LIG 1 0.931 -4.628 1.523 0.00 0.00 +0.156 HD ATOM 12 C LIG 1 1.517 -2.821 0.741 0.00 0.00 +0.240 C ATOM 13 O LIG 1 2.405 -2.645 1.580 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 14 ATOM 14 C LIG 1 -0.950 -0.672 -0.089 0.00 0.00 -0.038 A ATOM 15 C LIG 1 -1.210 -0.803 1.283 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -1.909 0.189 1.981 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -2.359 1.344 1.330 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -2.094 1.484 -0.037 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -1.399 0.492 -0.735 0.00 0.00 +0.004 A BRANCH 17 20 ATOM 20 C LIG 1 -3.108 2.409 2.111 0.00 0.00 +0.013 C ATOM 21 C LIG 1 -2.334 3.729 2.142 0.00 0.00 +0.012 C ATOM 22 C LIG 1 -4.524 2.619 1.567 0.00 0.00 +0.012 C ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 1 24 ATOM 23 C LIG 1 2.252 0.312 -1.199 0.00 0.00 +0.245 C ATOM 24 N LIG 1 2.024 -0.610 -0.206 0.00 0.00 -0.299 N ATOM 25 H LIG 1 2.520 -0.545 0.678 0.00 0.00 +0.150 HD ATOM 26 O LIG 1 1.894 0.145 -2.359 0.00 0.00 -0.270 OA BRANCH 23 30 ATOM 27 C LIG 1 5.328 4.041 -2.465 0.00 0.00 +0.044 C ATOM 28 C LIG 1 4.467 3.366 -1.440 0.00 0.00 -0.050 A ATOM 29 C LIG 1 3.765 2.197 -1.765 0.00 0.00 +0.016 A ATOM 30 C LIG 1 2.989 1.541 -0.801 0.00 0.00 +0.037 A ATOM 31 C LIG 1 2.898 2.065 0.494 0.00 0.00 +0.013 A ATOM 32 C LIG 1 3.606 3.221 0.827 0.00 0.00 +0.001 A ATOM 33 C LIG 1 4.394 3.861 -0.132 0.00 0.00 +0.003 A ENDBRANCH 23 30 ENDBRANCH 1 24 TORSDOF 4