REMARK Name = BDB043173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.943 -3.150 -0.563 0.00 0.00 +0.177 C ATOM 2 O LIG 1 1.770 -2.677 -1.270 0.00 0.00 -0.459 OA ATOM 3 C LIG 1 1.136 -1.520 -0.975 0.00 0.00 +0.338 C ATOM 4 O LIG 1 -0.097 -1.523 -0.888 0.00 0.00 -0.248 OA ATOM 5 C LIG 1 1.973 -0.213 -0.980 0.00 0.00 +0.243 C ATOM 6 C LIG 1 1.105 0.945 -0.370 0.00 0.00 +0.113 C ATOM 7 N LIG 1 1.721 1.561 0.798 0.00 0.00 -0.308 N ATOM 8 H LIG 1 2.596 2.050 0.630 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 1.460 1.497 2.129 0.00 0.00 +0.237 C ATOM 10 O LIG 1 2.303 2.032 2.862 0.00 0.00 -0.274 OA ATOM 11 C LIG 1 0.228 0.802 2.772 0.00 0.00 +0.197 C ATOM 12 C LIG 1 0.701 -0.217 3.832 0.00 0.00 +0.263 C ATOM 13 O LIG 1 0.699 -1.600 3.400 0.00 0.00 -0.462 OA ATOM 14 C LIG 1 1.727 -1.994 2.608 0.00 0.00 +0.307 C ATOM 15 O LIG 1 2.482 -1.233 2.018 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 1.836 -3.502 2.572 0.00 0.00 +0.121 C ATOM 17 C LIG 1 1.375 -4.138 1.262 0.00 0.00 +0.015 C ATOM 18 C LIG 1 2.499 -4.384 0.236 0.00 0.00 +0.045 C ENDROOT BRANCH 11 19 ATOM 19 N LIG 1 -0.852 0.247 1.964 0.00 0.00 -0.300 N ATOM 20 H LIG 1 -0.748 -0.703 1.613 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -1.887 1.036 1.503 0.00 0.00 +0.234 C ATOM 22 O LIG 1 -1.920 2.245 1.721 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -2.922 0.319 0.594 0.00 0.00 +0.166 C BRANCH 23 24 ATOM 24 N LIG 1 -3.942 1.275 0.168 0.00 0.00 -0.269 N ATOM 25 H LIG 1 -3.728 1.896 -0.600 0.00 0.00 +0.153 HD ATOM 26 C LIG 1 -4.900 1.768 1.001 0.00 0.00 +0.401 C ATOM 27 O LIG 1 -5.165 1.339 2.112 0.00 0.00 -0.226 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.496 2.815 0.385 0.00 0.00 -0.445 OA BRANCH 28 29 ATOM 29 C LIG 1 -6.523 3.585 1.062 0.00 0.00 +0.107 C ATOM 30 C LIG 1 -5.971 4.257 2.326 0.00 0.00 +0.055 C ATOM 31 C LIG 1 -7.761 2.730 1.357 0.00 0.00 +0.055 C ATOM 32 C LIG 1 -6.913 4.679 0.053 0.00 0.00 +0.055 C ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 23 24 BRANCH 23 33 ATOM 33 C LIG 1 -3.477 -0.990 1.193 0.00 0.00 +0.067 C BRANCH 33 34 ATOM 34 C LIG 1 -4.227 -1.814 0.168 0.00 0.00 -0.045 A ATOM 35 C LIG 1 -5.627 -1.829 0.147 0.00 0.00 +0.004 A ATOM 36 C LIG 1 -6.312 -2.562 -0.826 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -5.601 -3.284 -1.783 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.209 -3.277 -1.768 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.525 -2.547 -0.796 0.00 0.00 +0.004 A ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 21 23 ENDBRANCH 11 19 BRANCH 5 40 ATOM 40 O LIG 1 3.260 -0.222 -0.381 0.00 0.00 -0.379 OA ATOM 41 H LIG 1 3.108 -0.279 0.593 0.00 0.00 +0.211 HD ENDBRANCH 5 40 BRANCH 1 42 ATOM 42 C LIG 1 3.989 -3.428 -1.659 0.00 0.00 +0.050 C BRANCH 42 44 ATOM 43 C LIG 1 6.374 -3.509 -2.422 0.00 0.00 +0.011 C ATOM 44 C LIG 1 5.420 -3.890 -1.262 0.00 0.00 -0.034 C ATOM 45 C LIG 1 5.497 -5.420 -1.101 0.00 0.00 +0.011 C ATOM 46 C LIG 1 5.922 -3.209 0.020 0.00 0.00 +0.011 C ENDBRANCH 42 44 ENDBRANCH 1 42 BRANCH 6 47 ATOM 47 C LIG 1 0.611 1.972 -1.418 0.00 0.00 +0.029 C BRANCH 47 48 ATOM 48 C LIG 1 1.531 3.113 -1.905 0.00 0.00 -0.009 C ATOM 49 C LIG 1 2.951 2.698 -2.301 0.00 0.00 +0.003 C ATOM 50 C LIG 1 3.713 3.842 -2.982 0.00 0.00 +0.000 C ATOM 51 C LIG 1 3.269 5.234 -2.523 0.00 0.00 +0.000 C ATOM 52 C LIG 1 2.767 5.213 -1.086 0.00 0.00 +0.000 C ATOM 53 C LIG 1 1.534 4.316 -0.937 0.00 0.00 +0.003 C ENDBRANCH 47 48 ENDBRANCH 6 47 TORSDOF 12