REMARK Name = BDB045931 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.299 0.238 0.931 0.00 0.00 -0.282 N ATOM 2 H LIG 1 1.579 -0.508 1.555 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 2.104 1.363 0.901 0.00 0.00 +0.248 C ATOM 4 O LIG 1 2.042 2.292 0.104 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 8 ATOM 5 C LIG 1 -2.075 -0.724 -1.419 0.00 0.00 +0.037 A ATOM 6 C LIG 1 -1.530 -1.642 -0.518 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.414 -1.295 0.251 0.00 0.00 +0.024 A ATOM 8 C LIG 1 0.181 -0.035 0.117 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -0.360 0.875 -0.794 0.00 0.00 +0.024 A ATOM 10 C LIG 1 -1.481 0.533 -1.563 0.00 0.00 +0.015 A BRANCH 5 13 ATOM 11 N LIG 1 -4.138 -0.116 -2.552 0.00 0.00 -0.307 N ATOM 12 H LIG 1 -4.057 0.765 -2.067 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -3.266 -1.128 -2.215 0.00 0.00 +0.244 C ATOM 14 O LIG 1 -3.438 -2.307 -2.500 0.00 0.00 -0.270 OA BRANCH 11 15 ATOM 15 C LIG 1 -5.417 -0.401 -3.163 0.00 0.00 +0.139 C BRANCH 15 19 ATOM 16 C LIG 1 -8.502 -0.705 -0.102 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -7.725 -1.814 -0.477 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -6.741 -1.718 -1.469 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -6.499 -0.505 -2.121 0.00 0.00 -0.030 A ATOM 20 C LIG 1 -7.243 0.614 -1.741 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -8.226 0.516 -0.747 0.00 0.00 +0.004 A BRANCH 16 23 ATOM 22 C LIG 1 -10.759 0.154 0.767 0.00 0.00 +0.015 C ATOM 23 C LIG 1 -9.562 -0.798 1.012 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -10.158 -2.219 1.152 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -8.892 -0.417 2.348 0.00 0.00 +0.015 C ENDBRANCH 16 23 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 5 13 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 3.185 1.384 1.926 0.00 0.00 +0.037 A ATOM 27 C LIG 1 4.424 1.937 1.575 0.00 0.00 +0.018 A ATOM 28 C LIG 1 5.482 1.959 2.496 0.00 0.00 -0.029 A ATOM 29 C LIG 1 5.273 1.432 3.779 0.00 0.00 +0.005 A ATOM 30 C LIG 1 4.031 0.907 4.140 0.00 0.00 +0.001 A ATOM 31 C LIG 1 2.985 0.883 3.218 0.00 0.00 +0.013 A BRANCH 28 32 ATOM 32 C LIG 1 6.836 2.502 2.103 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 N LIG 1 7.774 1.455 1.734 0.00 0.00 -0.257 N ATOM 34 C LIG 1 7.585 0.578 0.602 0.00 0.00 +0.121 C ATOM 35 C LIG 1 8.775 -0.355 0.752 0.00 0.00 +0.256 C ATOM 36 O LIG 1 9.084 -0.324 2.152 0.00 0.00 -0.448 OA ATOM 37 C LIG 1 8.544 0.815 2.682 0.00 0.00 +0.404 C ATOM 38 O LIG 1 8.716 1.174 3.836 0.00 0.00 -0.226 OA BRANCH 34 39 ATOM 39 C LIG 1 7.532 1.285 -0.756 0.00 0.00 +0.061 C BRANCH 39 40 ATOM 40 C LIG 1 7.297 0.328 -1.900 0.00 0.00 -0.045 A ATOM 41 C LIG 1 8.360 -0.088 -2.713 0.00 0.00 +0.004 A ATOM 42 C LIG 1 8.137 -0.979 -3.765 0.00 0.00 +0.000 A ATOM 43 C LIG 1 6.853 -1.466 -4.011 0.00 0.00 +0.000 A ATOM 44 C LIG 1 5.790 -1.060 -3.205 0.00 0.00 +0.000 A ATOM 45 C LIG 1 6.010 -0.167 -2.154 0.00 0.00 +0.004 A ENDBRANCH 39 40 ENDBRANCH 34 39 ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 3 26 TORSDOF 10