REMARK Name = BDB057988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.354 -2.132 -0.157 0.00 0.00 +0.094 A ATOM 2 C LIG 1 0.694 -1.251 0.086 0.00 0.00 +0.097 A ATOM 3 N LIG 1 1.867 -1.978 -0.125 0.00 0.00 -0.229 N ATOM 4 N LIG 1 1.589 -3.284 -0.373 0.00 0.00 -0.157 NA ATOM 5 C LIG 1 0.252 -3.397 -0.378 0.00 0.00 +0.191 A ENDROOT BRANCH 2 6 ATOM 6 C LIG 1 0.584 0.153 0.469 0.00 0.00 +0.003 A ATOM 7 C LIG 1 0.241 1.119 -0.484 0.00 0.00 +0.013 A ATOM 8 C LIG 1 0.093 2.461 -0.114 0.00 0.00 +0.046 A ATOM 9 C LIG 1 0.272 2.846 1.214 0.00 0.00 +0.121 A ATOM 10 C LIG 1 0.604 1.877 2.165 0.00 0.00 +0.046 A ATOM 11 C LIG 1 0.754 0.536 1.801 0.00 0.00 +0.013 A BRANCH 9 12 ATOM 12 O LIG 1 0.164 4.111 1.716 0.00 0.00 -0.489 OA BRANCH 12 13 ATOM 13 C LIG 1 -0.238 5.181 0.854 0.00 0.00 +0.167 C ATOM 14 C LIG 1 0.981 5.770 0.149 0.00 0.00 +0.051 C ATOM 15 C LIG 1 -0.887 6.239 1.744 0.00 0.00 +0.051 C ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 2 6 BRANCH 3 16 ATOM 16 C LIG 1 3.247 -1.577 -0.115 0.00 0.00 +0.066 A ATOM 17 C LIG 1 4.238 -2.576 -0.206 0.00 0.00 +0.031 A ATOM 18 C LIG 1 5.598 -2.249 -0.201 0.00 0.00 +0.048 A ATOM 19 C LIG 1 5.988 -0.914 -0.127 0.00 0.00 +0.129 A ATOM 20 C LIG 1 5.022 0.084 -0.024 0.00 0.00 +0.048 A ATOM 21 C LIG 1 3.659 -0.242 -0.029 0.00 0.00 +0.031 A BRANCH 19 22 ATOM 22 O LIG 1 7.304 -0.517 -0.081 0.00 0.00 -0.456 OA BRANCH 22 23 ATOM 23 C LIG 1 8.173 -1.094 -0.979 0.00 0.00 +0.128 A ATOM 24 C LIG 1 7.893 -1.193 -2.344 0.00 0.00 +0.046 A ATOM 25 C LIG 1 8.835 -1.757 -3.206 0.00 0.00 +0.004 A ATOM 26 C LIG 1 10.059 -2.204 -2.706 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.346 -2.082 -1.346 0.00 0.00 +0.004 A ATOM 28 C LIG 1 9.405 -1.520 -0.483 0.00 0.00 +0.046 A ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 3 16 BRANCH 1 30 ATOM 29 C LIG 1 -2.717 -2.377 -0.768 0.00 0.00 +0.248 C ATOM 30 N LIG 1 -1.686 -1.728 -0.120 0.00 0.00 -0.278 N ATOM 31 H LIG 1 -1.857 -0.786 0.214 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -2.594 -3.313 -1.549 0.00 0.00 -0.270 OA BRANCH 29 36 ATOM 33 C LIG 1 -6.644 -0.725 -0.168 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -6.298 -1.347 -1.371 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -5.023 -1.888 -1.556 0.00 0.00 +0.016 A ATOM 36 C LIG 1 -4.070 -1.796 -0.538 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -4.415 -1.181 0.673 0.00 0.00 +0.016 A ATOM 38 C LIG 1 -5.696 -0.644 0.853 0.00 0.00 +0.046 A BRANCH 33 39 ATOM 39 O LIG 1 -7.919 -0.240 -0.132 0.00 0.00 -0.489 OA BRANCH 39 41 ATOM 40 C LIG 1 -8.162 1.735 1.247 0.00 0.00 +0.051 C ATOM 41 C LIG 1 -8.452 0.243 1.106 0.00 0.00 +0.167 C ATOM 42 C LIG 1 -9.960 0.008 1.055 0.00 0.00 +0.051 C ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 5 43 ATOM 43 C LIG 1 -0.364 -4.717 -0.503 0.00 0.00 +0.359 C ATOM 44 O LIG 1 0.016 -5.630 -1.227 0.00 0.00 -0.243 OA BRANCH 43 45 ATOM 45 O LIG 1 -1.392 -4.939 0.358 0.00 0.00 -0.476 OA ATOM 46 H LIG 1 -1.694 -5.826 0.077 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 5 43 TORSDOF 12