REMARK Name = BDB045388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.601 1.314 0.490 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.531 1.684 -0.326 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.662 2.156 0.227 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.814 2.256 1.615 0.00 0.00 -0.042 A ATOM 5 C LIG 1 0.272 1.896 2.428 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.468 1.425 1.872 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -2.103 2.761 2.262 0.00 0.00 +0.050 C ATOM 8 C LIG 1 -3.387 2.082 1.707 0.00 0.00 +0.140 C ATOM 9 C LIG 1 -4.502 3.123 1.492 0.00 0.00 +0.113 C ATOM 10 N LIG 1 -4.104 4.197 0.584 0.00 0.00 -0.313 NA ATOM 11 H LIG 1 -4.845 4.896 0.534 0.00 0.00 +0.122 HD ATOM 12 C LIG 1 -2.833 4.828 0.929 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -2.176 4.298 2.202 0.00 0.00 +0.026 C BRANCH 8 14 ATOM 14 O LIG 1 -3.901 1.100 2.630 0.00 0.00 -0.370 OA BRANCH 14 15 ATOM 15 C LIG 1 -3.163 -0.123 2.666 0.00 0.00 +0.195 C BRANCH 15 16 ATOM 16 C LIG 1 -3.364 -0.956 1.425 0.00 0.00 -0.021 A ATOM 17 C LIG 1 -4.655 -1.325 1.020 0.00 0.00 +0.014 A ATOM 18 C LIG 1 -4.863 -2.098 -0.135 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -3.749 -2.512 -0.899 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -3.956 -3.284 -2.054 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -5.246 -3.643 -2.450 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.343 -3.235 -1.697 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -2.459 -2.142 -0.488 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -6.153 -2.467 -0.547 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -2.268 -1.373 0.662 0.00 0.00 +0.006 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 O LIG 1 2.703 0.866 -0.183 0.00 0.00 -0.483 OA BRANCH 26 27 ATOM 27 C LIG 1 3.837 0.502 0.601 0.00 0.00 +0.327 C BRANCH 27 30 ATOM 28 C LIG 1 6.340 -0.922 -1.514 0.00 0.00 +0.202 A ATOM 29 N LIG 1 5.374 -1.152 -0.555 0.00 0.00 -0.188 NA ATOM 30 C LIG 1 4.893 0.052 -0.338 0.00 0.00 +0.265 A ATOM 31 O LIG 1 5.503 1.017 -1.082 0.00 0.00 -0.334 OA ATOM 32 N LIG 1 6.463 0.372 -1.858 0.00 0.00 -0.056 NA BRANCH 28 36 ATOM 33 C LIG 1 8.696 -4.085 -3.152 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.910 -2.772 -3.569 0.00 0.00 +0.001 A ATOM 35 C LIG 1 8.140 -1.734 -3.036 0.00 0.00 +0.012 A ATOM 36 C LIG 1 7.148 -1.998 -2.079 0.00 0.00 +0.022 A ATOM 37 C LIG 1 6.944 -3.325 -1.670 0.00 0.00 +0.012 A ATOM 38 C LIG 1 7.714 -4.362 -2.204 0.00 0.00 +0.001 A ENDBRANCH 28 36 ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 8