REMARK Name = BDB057694 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.401 3.564 -0.137 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.003 2.319 0.361 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.669 1.180 -0.123 0.00 0.00 +0.012 A ATOM 4 C LIG 1 -2.710 1.269 -1.059 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -3.087 2.530 -1.530 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.442 3.674 -1.062 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.813 4.720 0.303 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 0.288 5.080 -0.550 0.00 0.00 +0.229 C BRANCH 8 10 ATOM 9 C LIG 1 1.435 7.078 -1.573 0.00 0.00 +0.007 C ATOM 10 C LIG 1 0.273 6.596 -0.723 0.00 0.00 +0.038 C ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 11 ATOM 11 C LIG 1 0.052 2.199 1.435 0.00 0.00 +0.143 C BRANCH 11 12 ATOM 12 N LIG 1 0.851 0.999 1.302 0.00 0.00 -0.307 N ATOM 13 H LIG 1 0.529 0.161 1.766 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 1.996 0.973 0.539 0.00 0.00 +0.244 C ATOM 15 O LIG 1 2.495 1.964 0.018 0.00 0.00 -0.270 OA BRANCH 14 16 ATOM 16 C LIG 1 2.643 -0.358 0.386 0.00 0.00 +0.037 A ATOM 17 C LIG 1 1.893 -1.536 0.309 0.00 0.00 +0.013 A ATOM 18 C LIG 1 2.539 -2.768 0.161 0.00 0.00 +0.009 A ATOM 19 C LIG 1 3.940 -2.850 0.082 0.00 0.00 -0.016 A ATOM 20 C LIG 1 4.675 -1.654 0.141 0.00 0.00 +0.009 A ATOM 21 C LIG 1 4.035 -0.419 0.286 0.00 0.00 +0.013 A BRANCH 19 22 ATOM 22 C LIG 1 4.614 -4.147 -0.067 0.00 0.00 +0.000 A ATOM 23 C LIG 1 5.644 -4.545 0.789 0.00 0.00 +0.119 A ATOM 24 N LIG 1 6.308 -5.724 0.709 0.00 0.00 -0.263 NA ATOM 25 C LIG 1 5.931 -6.563 -0.278 0.00 0.00 +0.111 A ATOM 26 C LIG 1 4.923 -6.278 -1.183 0.00 0.00 +0.020 A ATOM 27 C LIG 1 4.260 -5.057 -1.071 0.00 0.00 +0.011 A ENDBRANCH 19 22 ENDBRANCH 14 16 ENDBRANCH 11 12 ENDBRANCH 2 11 BRANCH 4 28 ATOM 28 C LIG 1 -3.397 0.016 -1.547 0.00 0.00 +0.050 C BRANCH 28 29 ATOM 29 C LIG 1 -4.571 -0.503 -0.697 0.00 0.00 +0.106 C BRANCH 29 30 ATOM 30 C LIG 1 -5.810 0.347 -0.906 0.00 0.00 +0.308 C ATOM 31 O LIG 1 -6.744 -0.010 -1.612 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 -5.817 1.541 -0.279 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 -4.988 1.784 0.177 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 C LIG 1 -4.320 -0.740 0.805 0.00 0.00 +0.050 C BRANCH 34 35 ATOM 35 C LIG 1 -3.208 -1.694 1.188 0.00 0.00 -0.047 A ATOM 36 C LIG 1 -2.465 -1.441 2.354 0.00 0.00 +0.003 A ATOM 37 C LIG 1 -1.443 -2.303 2.756 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -1.156 -3.439 2.006 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -1.900 -3.718 0.861 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.926 -2.858 0.460 0.00 0.00 +0.003 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 13