REMARK Name = BDB044104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.383 -0.367 -1.770 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.083 -1.160 -1.209 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.721 -0.039 -1.804 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.124 1.037 -2.244 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.675 -1.135 -1.292 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -3.995 -0.529 -1.098 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.267 0.194 -1.761 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.792 -0.815 -0.016 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.420 -1.604 0.855 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.172 -0.115 -0.005 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.102 -0.872 0.838 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.596 -1.648 0.417 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.103 -0.945 2.200 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -7.803 -1.761 2.783 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -6.281 -0.041 2.778 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.130 0.011 4.219 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -5.511 -1.283 4.757 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -5.145 1.165 4.462 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -7.456 0.346 4.911 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.072 1.380 0.349 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -5.922 2.266 -0.868 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -4.685 2.837 -1.188 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.548 3.631 -2.329 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.648 3.872 -3.149 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -6.886 3.317 -2.833 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -7.024 2.518 -1.698 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.701 -2.290 -2.309 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.507 -3.497 -1.940 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.935 -3.822 -0.674 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.842 -3.258 0.166 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.630 -4.994 -0.755 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -4.675 -5.445 -1.988 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.981 -4.528 -2.730 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.646 0.548 -2.262 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.912 1.722 -1.272 0.00 0.00 +0.143 C BRANCH 35 36 ATOM 36 O LIG 1 1.976 2.561 -1.740 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 1.608 3.455 -1.879 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.168 1.344 0.188 0.00 0.00 +0.129 C BRANCH 38 39 ATOM 39 C LIG 1 2.368 0.459 0.438 0.00 0.00 +0.216 C ATOM 40 N LIG 1 3.539 0.915 -0.105 0.00 0.00 -0.304 N ATOM 41 H LIG 1 3.530 1.844 -0.532 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 2.286 -0.569 1.105 0.00 0.00 -0.276 OA BRANCH 40 43 ATOM 43 C LIG 1 4.843 0.350 0.229 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 C LIG 1 5.463 1.365 1.210 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.716 0.874 2.473 0.00 0.00 -0.310 N ATOM 46 H LIG 1 5.560 -0.107 2.664 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 5.662 2.540 0.899 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 6.354 1.677 3.492 0.00 0.00 +0.139 C BRANCH 48 49 ATOM 49 C LIG 1 7.836 1.425 3.523 0.00 0.00 -0.027 A ATOM 50 C LIG 1 8.684 2.092 2.630 0.00 0.00 +0.025 A ATOM 51 C LIG 1 10.041 1.813 2.663 0.00 0.00 +0.111 A ATOM 52 N LIG 1 10.603 0.928 3.516 0.00 0.00 -0.263 NA ATOM 53 C LIG 1 9.769 0.301 4.373 0.00 0.00 +0.111 A ATOM 54 C LIG 1 8.397 0.505 4.413 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 5.691 0.213 -1.045 0.00 0.00 +0.034 C BRANCH 55 56 ATOM 56 C LIG 1 6.779 -0.883 -1.022 0.00 0.00 -0.015 C ATOM 57 C LIG 1 7.788 -0.715 0.109 0.00 0.00 +0.007 C ATOM 58 C LIG 1 6.178 -2.289 -1.000 0.00 0.00 +0.007 C ENDBRANCH 55 56 ENDBRANCH 43 55 ENDBRANCH 40 43 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 59 ATOM 59 C LIG 1 1.899 -0.236 -2.703 0.00 0.00 +0.028 C BRANCH 59 61 ATOM 60 C LIG 1 2.945 -2.034 -4.117 0.00 0.00 +0.007 C ATOM 61 C LIG 1 1.656 -1.251 -3.844 0.00 0.00 -0.015 C ATOM 62 C LIG 1 1.177 -0.590 -5.137 0.00 0.00 +0.007 C ENDBRANCH 59 61 ENDBRANCH 34 59 ENDBRANCH 1 34 TORSDOF 23