REMARK Name = BDB043430 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.252 -1.350 1.034 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.028 -0.732 0.282 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.260 -0.748 1.270 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.683 -0.730 -0.034 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.253 -0.374 -1.133 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.041 -0.132 -0.592 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -4.212 -1.118 -0.809 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.906 -1.798 0.396 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.144 -3.048 0.892 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.399 -3.378 2.364 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.829 -3.061 2.773 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -6.172 -1.584 2.578 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -5.279 -0.874 1.556 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.422 1.290 -0.091 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -2.268 2.147 -0.170 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.593 3.057 -0.044 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.591 1.993 -0.821 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.811 3.239 -0.131 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -5.233 3.026 0.719 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -4.299 2.314 -2.296 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -5.156 2.876 -4.591 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.555 2.660 -3.128 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.310 3.887 -2.619 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.646 -1.085 0.667 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.823 -0.298 0.032 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.674 -1.907 1.054 0.00 0.00 +0.233 C ATOM 27 O LIG 1 2.490 -2.824 1.856 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.057 -1.585 0.458 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 4.624 -0.383 1.140 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 4.372 -0.341 2.129 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 4.370 1.095 0.412 0.00 0.00 +0.098 S ATOM 32 O LIG 1 2.983 1.153 0.023 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 4.959 2.098 1.262 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 5.303 0.927 -0.970 0.00 0.00 -0.162 NA ATOM 35 C LIG 1 6.786 0.884 -0.746 0.00 0.00 +0.138 C ATOM 36 C LIG 1 7.437 2.213 -1.139 0.00 0.00 +0.177 C ATOM 37 O LIG 1 7.267 2.532 -2.529 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 6.062 1.990 -3.089 0.00 0.00 +0.177 C ATOM 39 C LIG 1 4.928 1.876 -2.067 0.00 0.00 +0.138 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 40 ATOM 40 C LIG 1 4.985 -2.793 0.703 0.00 0.00 +0.065 C BRANCH 40 41 ATOM 41 C LIG 1 6.311 -2.728 -0.018 0.00 0.00 -0.045 A ATOM 42 C LIG 1 6.386 -2.992 -1.393 0.00 0.00 +0.004 A ATOM 43 C LIG 1 7.617 -2.960 -2.052 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.781 -2.662 -1.345 0.00 0.00 +0.000 A ATOM 45 C LIG 1 8.716 -2.394 0.021 0.00 0.00 +0.000 A ATOM 46 C LIG 1 7.487 -2.427 0.682 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 28 40 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 -0.048 -0.977 2.492 0.00 0.00 +0.087 C BRANCH 47 48 ATOM 48 C LIG 1 -0.426 0.449 2.729 0.00 0.00 +0.053 A ATOM 49 N LIG 1 -1.710 0.703 3.201 0.00 0.00 -0.230 NA ATOM 50 C LIG 1 -1.871 1.989 3.391 0.00 0.00 +0.156 A ATOM 51 S LIG 1 -0.527 2.973 2.975 0.00 0.00 -0.061 S ATOM 52 C LIG 1 0.355 1.572 2.542 0.00 0.00 +0.071 A BRANCH 50 53 ATOM 53 N LIG 1 -3.001 2.522 3.879 0.00 0.00 -0.338 N ATOM 54 H LIG 1 -3.170 3.510 3.743 0.00 0.00 +0.144 HD ATOM 55 H LIG 1 -3.821 1.931 3.927 0.00 0.00 +0.144 HD ENDBRANCH 50 53 ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20