REMARK Name = BDB058310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.756 -0.673 -0.071 0.00 0.00 +0.049 A ATOM 2 C LIG 1 0.707 -0.881 -1.104 0.00 0.00 +0.258 A ATOM 3 O LIG 1 0.558 -2.002 -1.591 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -0.060 0.214 -1.446 0.00 0.00 -0.292 N ATOM 5 C LIG 1 0.148 1.421 -0.814 0.00 0.00 +0.113 A ATOM 6 N LIG 1 1.067 1.603 0.078 0.00 0.00 -0.238 NA ATOM 7 C LIG 1 1.885 0.566 0.437 0.00 0.00 +0.055 A ENDROOT BRANCH 7 8 ATOM 8 C LIG 1 2.957 0.954 1.455 0.00 0.00 +0.032 C ATOM 9 C LIG 1 3.821 2.113 0.942 0.00 0.00 +0.014 C ATOM 10 C LIG 1 2.327 1.304 2.805 0.00 0.00 +0.014 C ENDBRANCH 7 8 BRANCH 1 11 ATOM 11 C LIG 1 2.555 -1.896 0.285 0.00 0.00 +0.163 C BRANCH 11 12 ATOM 12 C LIG 1 3.645 -2.145 -0.738 0.00 0.00 +0.312 C ATOM 13 O LIG 1 4.009 -1.365 -1.607 0.00 0.00 -0.250 OA BRANCH 12 14 ATOM 14 O LIG 1 4.209 -3.365 -0.497 0.00 0.00 -0.464 OA BRANCH 14 15 ATOM 15 C LIG 1 5.303 -3.732 -1.353 0.00 0.00 +0.232 C BRANCH 15 16 ATOM 16 C LIG 1 6.618 -3.132 -0.856 0.00 0.00 +0.041 C BRANCH 16 17 ATOM 17 C LIG 1 6.960 -3.594 0.564 0.00 0.00 +0.003 C BRANCH 17 19 ATOM 18 C LIG 1 9.496 -3.330 0.385 0.00 0.00 +0.004 C ATOM 19 C LIG 1 8.226 -2.945 1.130 0.00 0.00 -0.003 C ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 4 20 ATOM 20 C LIG 1 -1.062 0.021 -2.500 0.00 0.00 +0.161 C BRANCH 20 21 ATOM 21 C LIG 1 -2.474 -0.130 -1.975 0.00 0.00 -0.028 A ATOM 22 C LIG 1 -3.497 0.697 -2.452 0.00 0.00 +0.006 A ATOM 23 C LIG 1 -4.792 0.599 -1.939 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -5.101 -0.334 -0.945 0.00 0.00 -0.017 A ATOM 25 C LIG 1 -4.087 -1.193 -0.501 0.00 0.00 +0.009 A ATOM 26 C LIG 1 -2.790 -1.095 -1.012 0.00 0.00 +0.006 A BRANCH 24 27 ATOM 27 C LIG 1 -6.455 -0.414 -0.381 0.00 0.00 -0.007 A ATOM 28 C LIG 1 -6.765 0.007 0.927 0.00 0.00 +0.028 A ATOM 29 C LIG 1 -8.062 -0.138 1.444 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -9.069 -0.690 0.656 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -8.785 -1.097 -0.645 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -7.492 -0.962 -1.156 0.00 0.00 +0.009 A BRANCH 28 33 ATOM 33 C LIG 1 -5.756 0.634 1.787 0.00 0.00 +0.183 A ATOM 34 N LIG 1 -5.512 0.125 3.002 0.00 0.00 -0.271 N ATOM 35 H LIG 1 -5.896 -0.694 3.437 0.00 0.00 +0.174 HD ATOM 36 C LIG 1 -4.533 0.870 3.534 0.00 0.00 +0.440 A ATOM 37 O LIG 1 -4.015 0.685 4.622 0.00 0.00 -0.221 OA ATOM 38 O LIG 1 -4.212 1.869 2.651 0.00 0.00 -0.295 OA ATOM 39 N LIG 1 -5.041 1.669 1.500 0.00 0.00 -0.054 NA ENDBRANCH 28 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 4 20 BRANCH 5 40 ATOM 40 C LIG 1 -0.753 2.601 -1.167 0.00 0.00 +0.074 C BRANCH 40 41 ATOM 41 C LIG 1 -0.424 3.891 -0.412 0.00 0.00 +0.007 C BRANCH 41 42 ATOM 42 C LIG 1 -1.329 5.061 -0.804 0.00 0.00 -0.003 C ATOM 43 C LIG 1 -2.786 4.858 -0.420 0.00 0.00 +0.004 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 15