REMARK Name = BDB006405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.013 -3.368 2.079 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.504 -2.566 0.924 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.196 -1.513 0.258 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.632 -1.027 -0.757 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.238 0.035 -1.590 0.00 0.00 +0.027 A ATOM 6 C LIG 1 1.024 0.602 -1.391 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.879 0.122 -0.399 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -1.803 -1.766 -0.714 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.468 -0.924 0.440 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.731 -2.711 0.293 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.839 -3.664 0.593 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 3.210 0.770 -0.245 0.00 0.00 +0.244 C ATOM 13 N LIG 1 4.237 -0.043 0.188 0.00 0.00 -0.309 N ATOM 14 H LIG 1 4.063 -1.026 0.341 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 3.351 1.956 -0.521 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 5.588 0.469 0.418 0.00 0.00 +0.070 C ATOM 17 C LIG 1 5.648 1.154 1.785 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 18 C LIG 1 6.596 -0.689 0.298 0.00 0.00 +0.026 C BRANCH 18 19 ATOM 19 C LIG 1 8.072 -0.289 0.412 0.00 0.00 +0.037 C BRANCH 19 20 ATOM 20 C LIG 1 8.547 0.613 -0.699 0.00 0.00 -0.047 A ATOM 21 C LIG 1 8.708 0.116 -1.999 0.00 0.00 +0.003 A ATOM 22 C LIG 1 9.139 0.952 -3.030 0.00 0.00 +0.000 A ATOM 23 C LIG 1 9.413 2.294 -2.772 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.258 2.799 -1.483 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.828 1.963 -0.451 0.00 0.00 +0.003 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 26 ATOM 26 C LIG 1 -2.925 -1.598 -1.639 0.00 0.00 +0.157 C BRANCH 26 27 ATOM 27 C LIG 1 -4.109 -0.898 -1.013 0.00 0.00 -0.028 A ATOM 28 C LIG 1 -5.389 -1.461 -1.115 0.00 0.00 +0.006 A ATOM 29 C LIG 1 -6.499 -0.815 -0.564 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -6.364 0.417 0.094 0.00 0.00 -0.017 A ATOM 31 C LIG 1 -5.084 0.981 0.186 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.972 0.337 -0.365 0.00 0.00 +0.006 A BRANCH 30 33 ATOM 33 C LIG 1 -7.530 1.090 0.687 0.00 0.00 -0.004 A ATOM 34 C LIG 1 -8.600 1.601 -0.075 0.00 0.00 +0.067 A ATOM 35 C LIG 1 -9.728 2.159 0.546 0.00 0.00 +0.015 A ATOM 36 C LIG 1 -9.791 2.247 1.935 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -8.733 1.772 2.705 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.618 1.197 2.088 0.00 0.00 +0.009 A BRANCH 34 39 ATOM 39 C LIG 1 -8.611 1.572 -1.550 0.00 0.00 +0.337 C ATOM 40 O LIG 1 -9.520 1.160 -2.246 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 O LIG 1 -7.517 2.155 -2.068 0.00 0.00 -0.477 OA ATOM 42 H LIG 1 -7.643 2.097 -3.037 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 34 39 ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 8 26 TORSDOF 10