REMARK Name = BDB059939 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.699 -0.315 0.061 0.00 0.00 +0.122 A ATOM 2 C LIG 1 -1.549 -0.737 0.724 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.309 -0.198 0.380 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.216 0.791 -0.609 0.00 0.00 -0.044 A ATOM 5 C LIG 1 -1.386 1.236 -1.240 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -2.626 0.695 -0.893 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -3.908 -0.809 0.455 0.00 0.00 -0.477 OA BRANCH 7 9 ATOM 8 C LIG 1 -4.786 -1.534 -1.766 0.00 0.00 +0.065 C ATOM 9 C LIG 1 -4.451 -1.904 -0.313 0.00 0.00 +0.180 C ATOM 10 C LIG 1 -3.515 -3.129 -0.297 0.00 0.00 +0.065 C BRANCH 9 11 ATOM 11 C LIG 1 -5.783 -2.309 0.387 0.00 0.00 +0.257 C ATOM 12 N LIG 1 -6.751 -1.377 0.649 0.00 0.00 -0.308 N ATOM 13 H LIG 1 -7.531 -1.785 1.150 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 -6.051 -3.482 0.663 0.00 0.00 -0.271 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.569 0.050 0.816 0.00 0.00 +0.139 C BRANCH 15 16 ATOM 16 C LIG 1 -7.896 0.742 0.982 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -8.771 0.865 -0.108 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -10.007 1.495 0.043 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.382 2.006 1.284 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -9.524 1.882 2.376 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -8.288 1.251 2.227 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 9 11 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 1.125 1.357 -0.999 0.00 0.00 +0.076 C BRANCH 22 23 ATOM 23 C LIG 1 1.770 0.564 -2.136 0.00 0.00 +0.233 C BRANCH 23 24 ATOM 24 O LIG 1 3.030 1.130 -2.500 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 4.152 0.725 -1.833 0.00 0.00 +0.121 A ATOM 26 C LIG 1 5.340 1.286 -2.307 0.00 0.00 +0.048 A ATOM 27 C LIG 1 6.566 0.966 -1.716 0.00 0.00 +0.033 A ATOM 28 C LIG 1 6.622 0.086 -0.631 0.00 0.00 +0.086 A ATOM 29 C LIG 1 5.432 -0.481 -0.167 0.00 0.00 +0.033 A ATOM 30 C LIG 1 4.202 -0.162 -0.758 0.00 0.00 +0.048 A BRANCH 28 31 ATOM 31 N LIG 1 7.839 -0.282 -0.031 0.00 0.00 -0.149 NA ATOM 32 N LIG 1 8.413 0.718 0.454 0.00 0.00 -0.149 NA BRANCH 32 33 ATOM 33 C LIG 1 9.626 0.359 1.074 0.00 0.00 +0.086 A ATOM 34 C LIG 1 10.617 -0.383 0.418 0.00 0.00 +0.029 A ATOM 35 C LIG 1 11.820 -0.692 1.059 0.00 0.00 +0.002 A ATOM 36 C LIG 1 12.046 -0.252 2.362 0.00 0.00 +0.000 A ATOM 37 C LIG 1 11.075 0.500 3.021 0.00 0.00 +0.002 A ATOM 38 C LIG 1 9.873 0.806 2.377 0.00 0.00 +0.029 A ENDBRANCH 32 33 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 11