REMARK Name = BDB034513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.331 0.026 2.560 0.00 0.00 -0.487 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.613 0.289 2.161 0.00 0.00 +0.121 A ATOM 3 C LIG 1 1.964 0.359 0.808 0.00 0.00 +0.051 A ATOM 4 C LIG 1 3.272 0.690 0.497 0.00 0.00 -0.015 A ATOM 5 C LIG 1 3.924 0.855 -0.834 0.00 0.00 +0.144 C ATOM 6 N LIG 1 5.310 1.137 -0.482 0.00 0.00 -0.282 N ATOM 7 C LIG 1 5.472 1.304 0.885 0.00 0.00 +0.248 C ATOM 8 O LIG 1 6.460 1.673 1.490 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 4.189 0.964 1.510 0.00 0.00 +0.042 A ATOM 10 C LIG 1 3.857 0.927 2.851 0.00 0.00 +0.017 A ATOM 11 C LIG 1 2.541 0.590 3.174 0.00 0.00 +0.046 A BRANCH 6 12 ATOM 12 C LIG 1 6.269 1.584 -1.487 0.00 0.00 +0.163 C ATOM 13 C LIG 1 6.214 3.109 -1.673 0.00 0.00 +0.240 C ATOM 14 O LIG 1 5.191 3.775 -1.520 0.00 0.00 -0.273 OA ATOM 15 N LIG 1 7.361 3.700 -2.150 0.00 0.00 -0.255 N ATOM 16 H LIG 1 7.311 4.697 -2.306 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 8.524 3.087 -2.545 0.00 0.00 +0.219 C ATOM 18 O LIG 1 9.419 3.724 -3.093 0.00 0.00 -0.275 OA ATOM 19 C LIG 1 8.601 1.590 -2.355 0.00 0.00 +0.098 C ATOM 20 C LIG 1 7.704 1.129 -1.217 0.00 0.00 +0.041 C ENDBRANCH 6 12 ENDBRANCH 1 2 BRANCH 1 22 ATOM 21 C LIG 1 -1.695 -1.136 1.905 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -0.158 -1.274 2.160 0.00 0.00 +0.190 C ATOM 23 C LIG 1 0.200 -2.283 3.269 0.00 0.00 +0.046 C ATOM 24 C LIG 1 -0.795 -3.429 3.357 0.00 0.00 +0.004 C ATOM 25 C LIG 1 -2.202 -2.924 3.674 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -2.450 -1.488 3.203 0.00 0.00 +0.022 C BRANCH 21 29 ATOM 27 C LIG 1 -3.094 -1.887 -1.072 0.00 0.00 +0.020 C ATOM 28 C LIG 1 -1.697 -1.498 -0.521 0.00 0.00 +0.090 C ATOM 29 N LIG 1 -2.145 -2.021 0.803 0.00 0.00 -0.295 NA ATOM 30 C LIG 1 -3.547 -1.706 0.401 0.00 0.00 +0.090 C BRANCH 27 34 ATOM 31 C LIG 1 -6.069 0.855 -2.292 0.00 0.00 +0.118 C ATOM 32 C LIG 1 -6.177 -0.584 -1.761 0.00 0.00 +0.032 C ATOM 33 C LIG 1 -5.186 -1.526 -2.434 0.00 0.00 +0.006 C ATOM 34 C LIG 1 -3.723 -1.087 -2.220 0.00 0.00 -0.005 C ATOM 35 C LIG 1 -3.586 0.435 -2.040 0.00 0.00 +0.006 C ATOM 36 C LIG 1 -4.665 1.187 -2.816 0.00 0.00 +0.032 C BRANCH 31 38 ATOM 37 C LIG 1 -7.757 1.853 -0.934 0.00 0.00 +0.194 C ATOM 38 O LIG 1 -6.371 1.787 -1.245 0.00 0.00 -0.380 OA ENDBRANCH 31 38 ENDBRANCH 27 34 ENDBRANCH 21 29 ENDBRANCH 1 22 TORSDOF 6