REMARK Name = BDB049055 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.420 1.505 -1.584 0.00 0.00 -0.307 N ATOM 2 H LIG 1 0.968 0.828 -2.182 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.831 1.840 -0.385 0.00 0.00 +0.244 C ATOM 4 O LIG 1 1.421 2.402 0.531 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.596 1.444 -0.221 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.461 1.310 -1.308 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.795 0.937 -1.101 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.304 0.696 0.190 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -2.419 0.853 1.270 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.085 1.227 1.068 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -4.776 0.288 0.375 0.00 0.00 -0.003 C ATOM 12 C LIG 1 -5.714 1.399 -0.184 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -7.193 0.990 -0.066 0.00 0.00 -0.010 C ATOM 14 C LIG 1 -7.542 0.762 1.411 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.661 -0.355 1.989 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -6.898 -1.652 1.203 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.546 -1.437 -0.276 0.00 0.00 -0.010 C ATOM 18 C LIG 1 -7.423 -0.312 -0.850 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.183 0.051 1.863 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -5.065 -1.035 -0.395 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 2.839 1.680 -1.803 0.00 0.00 +0.143 C BRANCH 21 24 ATOM 22 C LIG 1 4.787 -0.935 0.172 0.00 0.00 -0.046 A ATOM 23 C LIG 1 4.089 0.225 -0.183 0.00 0.00 +0.012 A ATOM 24 C LIG 1 3.593 0.411 -1.486 0.00 0.00 +0.012 A ATOM 25 C LIG 1 3.774 -0.600 -2.445 0.00 0.00 +0.125 A ATOM 26 C LIG 1 4.463 -1.764 -2.091 0.00 0.00 +0.046 A ATOM 27 C LIG 1 4.965 -1.928 -0.795 0.00 0.00 +0.007 A BRANCH 25 28 ATOM 28 O LIG 1 3.225 -0.364 -3.679 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 3.513 -1.302 -4.709 0.00 0.00 +0.277 C ENDBRANCH 25 28 BRANCH 22 30 ATOM 30 C LIG 1 5.324 -1.113 1.574 0.00 0.00 +0.049 C BRANCH 30 31 ATOM 31 C LIG 1 6.798 -0.720 1.782 0.00 0.00 +0.102 C BRANCH 31 33 ATOM 32 C LIG 1 6.455 1.728 2.441 0.00 0.00 +0.004 C ATOM 33 C LIG 1 7.130 0.754 1.486 0.00 0.00 +0.011 C ENDBRANCH 31 33 BRANCH 31 34 ATOM 34 C LIG 1 7.723 -1.633 1.005 0.00 0.00 +0.308 C ATOM 35 O LIG 1 8.485 -1.330 0.102 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 7.673 -2.910 1.439 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 8.338 -3.368 0.883 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 22 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 10