REMARK Name = BDB054350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.694 -1.471 -1.234 0.00 0.00 -0.307 N ATOM 2 H LIG 1 1.359 -0.570 -1.549 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.771 -2.380 -0.768 0.00 0.00 +0.244 C ATOM 4 O LIG 1 0.971 -3.589 -0.727 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.541 -1.821 -0.336 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -0.679 -0.506 0.113 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -1.933 -0.027 0.508 0.00 0.00 +0.005 A ATOM 8 C LIG 1 -3.081 -0.844 0.479 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -2.916 -2.167 0.038 0.00 0.00 +0.005 A ATOM 10 C LIG 1 -1.663 -2.651 -0.359 0.00 0.00 +0.013 A BRANCH 8 11 ATOM 11 C LIG 1 -4.443 -0.279 0.919 0.00 0.00 -0.003 C ATOM 12 C LIG 1 -4.369 0.219 2.393 0.00 0.00 +0.015 C ATOM 13 C LIG 1 -5.703 0.846 2.837 0.00 0.00 -0.010 C ATOM 14 C LIG 1 -6.817 -0.205 2.739 0.00 0.00 +0.007 C ATOM 15 C LIG 1 -6.945 -0.696 1.290 0.00 0.00 -0.010 C ATOM 16 C LIG 1 -7.283 0.491 0.377 0.00 0.00 +0.007 C ATOM 17 C LIG 1 -6.171 1.546 0.462 0.00 0.00 -0.010 C ATOM 18 C LIG 1 -6.039 2.030 1.915 0.00 0.00 +0.007 C ATOM 19 C LIG 1 -5.609 -1.314 0.845 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -4.838 0.923 0.012 0.00 0.00 +0.015 C ENDBRANCH 8 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 2.917 -1.923 -1.859 0.00 0.00 +0.143 C BRANCH 21 23 ATOM 22 C LIG 1 3.688 0.294 -2.846 0.00 0.00 +0.125 A ATOM 23 C LIG 1 3.915 -0.797 -1.986 0.00 0.00 +0.012 A ATOM 24 C LIG 1 5.099 -0.842 -1.227 0.00 0.00 +0.012 A ATOM 25 C LIG 1 6.052 0.180 -1.312 0.00 0.00 -0.046 A ATOM 26 C LIG 1 5.806 1.262 -2.162 0.00 0.00 +0.007 A ATOM 27 C LIG 1 4.635 1.319 -2.924 0.00 0.00 +0.046 A BRANCH 22 29 ATOM 28 C LIG 1 2.322 1.264 -4.545 0.00 0.00 +0.277 C ATOM 29 O LIG 1 2.506 0.272 -3.542 0.00 0.00 -0.495 OA ENDBRANCH 22 29 BRANCH 25 30 ATOM 30 C LIG 1 7.314 0.128 -0.481 0.00 0.00 +0.049 C BRANCH 30 31 ATOM 31 C LIG 1 7.176 0.877 0.852 0.00 0.00 +0.099 C ATOM 32 C LIG 1 8.539 1.088 1.504 0.00 0.00 +0.019 C BRANCH 31 33 ATOM 33 C LIG 1 6.308 0.095 1.809 0.00 0.00 +0.308 C ATOM 34 O LIG 1 6.370 -1.101 2.040 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 5.425 0.873 2.465 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 4.938 0.245 3.039 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 31 33 ENDBRANCH 30 31 ENDBRANCH 25 30 ENDBRANCH 21 23 ENDBRANCH 1 21 TORSDOF 9