REMARK Name = BDB001588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.710 -0.258 1.443 0.00 0.00 +0.164 C ATOM 2 C LIG 1 -2.894 -0.809 0.633 0.00 0.00 +0.035 C ATOM 3 C LIG 1 -2.925 -0.353 -0.836 0.00 0.00 +0.009 C ATOM 4 C LIG 1 -1.597 -0.438 -1.587 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.729 -1.622 -1.178 0.00 0.00 +0.077 C ATOM 6 C LIG 1 0.365 -1.874 -2.231 0.00 0.00 +0.025 C ATOM 7 C LIG 1 1.511 -2.479 -1.430 0.00 0.00 +0.034 C ATOM 8 C LIG 1 1.441 -1.713 -0.116 0.00 0.00 +0.162 C ATOM 9 N LIG 1 0.021 -1.439 0.067 0.00 0.00 -0.285 N ATOM 10 C LIG 1 -0.418 -1.080 1.324 0.00 0.00 +0.237 C ATOM 11 O LIG 1 0.321 -1.213 2.306 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 13 ATOM 12 C LIG 1 -1.854 2.211 1.757 0.00 0.00 +0.230 C ATOM 13 N LIG 1 -1.319 1.117 1.125 0.00 0.00 -0.302 N ATOM 14 H LIG 1 -0.429 1.232 0.636 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 -2.826 2.142 2.507 0.00 0.00 -0.274 OA BRANCH 12 16 ATOM 16 C LIG 1 -1.153 3.549 1.416 0.00 0.00 +0.137 C BRANCH 16 17 ATOM 17 N LIG 1 -1.997 4.675 1.868 0.00 0.00 -0.320 NA ATOM 18 H LIG 1 -2.931 4.538 1.475 0.00 0.00 +0.119 HD ATOM 19 H LIG 1 -2.147 4.556 2.874 0.00 0.00 +0.119 HD ENDBRANCH 16 17 BRANCH 16 21 ATOM 20 C LIG 1 1.029 4.845 1.669 0.00 0.00 +0.006 C ATOM 21 C LIG 1 0.236 3.607 2.066 0.00 0.00 +0.024 C ENDBRANCH 16 21 ENDBRANCH 12 16 ENDBRANCH 1 13 BRANCH 8 22 ATOM 22 C LIG 1 2.186 -0.354 -0.188 0.00 0.00 +0.234 C ATOM 23 N LIG 1 3.556 -0.469 -0.230 0.00 0.00 -0.303 N ATOM 24 H LIG 1 3.994 -1.367 -0.079 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 1.600 0.730 -0.219 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 4.425 0.696 -0.272 0.00 0.00 +0.134 C BRANCH 26 27 ATOM 27 C LIG 1 5.673 0.406 0.553 0.00 0.00 -0.023 A ATOM 28 C LIG 1 5.646 0.651 1.938 0.00 0.00 +0.006 A ATOM 29 C LIG 1 6.753 0.362 2.738 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.901 -0.184 2.169 0.00 0.00 +0.000 A ATOM 31 C LIG 1 7.940 -0.448 0.802 0.00 0.00 +0.000 A ATOM 32 C LIG 1 6.833 -0.162 -0.001 0.00 0.00 +0.006 A ENDBRANCH 26 27 BRANCH 26 33 ATOM 33 C LIG 1 4.703 1.168 -1.698 0.00 0.00 -0.023 A ATOM 34 C LIG 1 4.638 0.309 -2.808 0.00 0.00 +0.006 A ATOM 35 C LIG 1 4.920 0.778 -4.093 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.275 2.111 -4.288 0.00 0.00 +0.000 A ATOM 37 C LIG 1 5.351 2.976 -3.200 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.070 2.509 -1.914 0.00 0.00 +0.006 A ENDBRANCH 26 33 ENDBRANCH 23 26 ENDBRANCH 8 22 BRANCH 2 39 ATOM 39 C LIG 1 -4.229 -0.466 1.328 0.00 0.00 +0.110 C BRANCH 39 40 ATOM 40 N LIG 1 -5.377 -1.130 0.728 0.00 0.00 -0.311 N ATOM 41 H LIG 1 -6.172 -0.547 0.506 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -5.593 -2.484 0.890 0.00 0.00 +0.244 C ATOM 43 O LIG 1 -4.803 -3.234 1.453 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -6.879 -3.014 0.359 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -7.540 -2.415 -0.721 0.00 0.00 +0.013 A ATOM 46 C LIG 1 -8.743 -2.950 -1.188 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -9.285 -4.085 -0.584 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -8.623 -4.694 0.481 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -7.420 -4.163 0.950 0.00 0.00 +0.013 A ENDBRANCH 42 44 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 11