REMARK Name = BDB057692 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.548 2.314 -0.727 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -0.609 1.683 -1.550 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.037 0.624 -2.370 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.369 0.183 -2.357 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.287 0.842 -1.528 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.877 1.892 -0.706 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.140 3.299 0.134 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.576 4.585 -0.327 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 -1.438 7.039 0.231 0.00 0.00 +0.007 C ATOM 10 C LIG 1 -1.066 5.630 0.659 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.846 2.066 -1.532 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 1.535 1.364 -0.474 0.00 0.00 -0.307 N ATOM 13 H LIG 1 1.045 1.296 0.408 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 2.902 1.213 -0.497 0.00 0.00 +0.244 C ATOM 15 O LIG 1 3.605 1.583 -1.430 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 3.519 0.582 0.705 0.00 0.00 +0.037 A ATOM 17 C LIG 1 4.866 0.832 0.973 0.00 0.00 +0.014 A ATOM 18 C LIG 1 5.482 0.256 2.092 0.00 0.00 +0.011 A ATOM 19 C LIG 1 4.781 -0.596 2.965 0.00 0.00 +0.002 A ATOM 20 C LIG 1 3.428 -0.841 2.669 0.00 0.00 +0.011 A ATOM 21 C LIG 1 2.803 -0.269 1.552 0.00 0.00 +0.014 A BRANCH 19 22 ATOM 22 C LIG 1 5.457 -1.193 4.135 0.00 0.00 +0.089 A ATOM 23 N LIG 1 6.498 -0.487 4.655 0.00 0.00 -0.252 NA ATOM 24 C LIG 1 7.119 -1.028 5.730 0.00 0.00 +0.131 A ATOM 25 C LIG 1 6.732 -2.235 6.284 0.00 0.00 +0.130 A ATOM 26 N LIG 1 5.709 -2.959 5.785 0.00 0.00 -0.260 NA ATOM 27 C LIG 1 5.091 -2.414 4.704 0.00 0.00 +0.139 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.842 -0.953 -3.237 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -1.964 -2.220 -3.238 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -2.503 -3.205 -4.252 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -3.584 -3.176 -4.814 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -1.621 -4.181 -4.542 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -2.077 -4.721 -5.222 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -1.769 -2.891 -1.866 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -3.025 -3.190 -1.079 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -3.377 -2.392 0.018 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -4.541 -2.651 0.743 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.360 -3.721 0.387 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -5.014 -4.529 -0.694 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.853 -4.267 -1.423 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13