REMARK Name = BDB023310 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.295 -2.385 -1.067 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.839 -1.813 -2.281 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.561 -3.769 -0.728 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.165 -1.581 1.567 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -1.767 -1.393 0.321 0.00 0.00 +0.152 A ATOM 6 C LIG 1 -2.768 -0.423 0.134 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.196 0.410 1.175 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -2.585 0.197 2.420 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.586 -0.771 2.618 0.00 0.00 +0.049 A BRANCH 7 10 ATOM 10 N LIG 1 -4.184 1.360 0.999 0.00 0.00 -0.323 N ATOM 11 C LIG 1 -4.642 1.814 -0.332 0.00 0.00 +0.104 C ATOM 12 C LIG 1 -5.135 3.252 -0.084 0.00 0.00 +0.029 C ATOM 13 C LIG 1 -5.563 3.241 1.374 0.00 0.00 +0.021 C ATOM 14 C LIG 1 -4.509 2.354 2.025 0.00 0.00 +0.106 C BRANCH 11 15 ATOM 15 C LIG 1 -5.744 0.941 -0.913 0.00 0.00 -0.027 A ATOM 16 C LIG 1 -5.947 0.936 -2.304 0.00 0.00 +0.005 A ATOM 17 C LIG 1 -6.955 0.160 -2.879 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.779 -0.621 -2.072 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -7.594 -0.628 -0.692 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.586 0.149 -0.117 0.00 0.00 +0.005 A ENDBRANCH 11 15 ENDBRANCH 7 10 BRANCH 4 22 ATOM 21 C LIG 1 0.189 -2.934 2.984 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.178 -2.524 1.670 0.00 0.00 -0.493 OA ENDBRANCH 4 22 ENDBRANCH 1 5 BRANCH 1 23 ATOM 23 N LIG 1 0.359 -2.249 -1.146 0.00 0.00 -0.179 N ATOM 24 H LIG 1 0.814 -3.089 -0.812 0.00 0.00 +0.177 HD ATOM 25 C LIG 1 1.034 -1.023 -1.185 0.00 0.00 +0.298 C ATOM 26 O LIG 1 0.452 0.046 -1.291 0.00 0.00 -0.265 OA BRANCH 25 27 ATOM 27 C LIG 1 2.472 -1.162 -1.062 0.00 0.00 +0.192 A ATOM 28 O LIG 1 3.213 -0.014 -0.917 0.00 0.00 -0.450 OA ATOM 29 C LIG 1 4.520 -0.373 -0.817 0.00 0.00 +0.140 A ATOM 30 C LIG 1 4.646 -1.750 -0.896 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.934 -2.290 -0.806 0.00 0.00 +0.136 A ATOM 32 C LIG 1 7.036 -1.445 -0.646 0.00 0.00 +0.062 A ATOM 33 C LIG 1 6.883 -0.051 -0.581 0.00 0.00 +0.036 A ATOM 34 F LIG 1 6.121 -3.616 -0.867 0.00 0.00 -0.205 F ATOM 35 C LIG 1 5.593 0.504 -0.657 0.00 0.00 +0.070 A ATOM 36 C LIG 1 3.328 -2.253 -1.056 0.00 0.00 +0.066 A BRANCH 33 37 ATOM 37 N LIG 1 8.008 0.785 -0.406 0.00 0.00 -0.330 N ATOM 38 C LIG 1 9.366 0.502 -0.779 0.00 0.00 +0.106 C ATOM 39 C LIG 1 9.637 1.999 -0.598 0.00 0.00 +0.038 C ATOM 40 C LIG 1 8.125 2.169 -0.773 0.00 0.00 +0.106 C ENDBRANCH 33 37 ENDBRANCH 25 27 ENDBRANCH 1 23 TORSDOF 7