REMARK Name = BDB042071 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.332 -0.269 1.167 0.00 0.00 -0.297 NA ATOM 2 C LIG 1 -1.042 -0.257 1.724 0.00 0.00 +0.093 C ATOM 3 C LIG 1 -1.398 -1.407 0.732 0.00 0.00 -0.001 C ATOM 4 C LIG 1 -2.263 -2.517 1.322 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -3.694 -2.004 1.542 0.00 0.00 +0.086 C ATOM 6 N LIG 1 -4.069 -0.916 0.633 0.00 0.00 -0.292 NA ATOM 7 C LIG 1 -3.478 -1.079 -0.693 0.00 0.00 +0.086 C ATOM 8 C LIG 1 -1.948 -0.946 -0.630 0.00 0.00 +0.025 C ATOM 9 C LIG 1 0.134 -1.679 0.754 0.00 0.00 +0.093 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 1.321 -0.146 2.240 0.00 0.00 +0.122 C BRANCH 10 17 ATOM 11 N LIG 1 6.699 1.423 -0.105 0.00 0.00 -0.282 N ATOM 12 C LIG 1 6.624 0.054 0.107 0.00 0.00 +0.248 C ATOM 13 O LIG 1 7.455 -0.798 -0.138 0.00 0.00 -0.270 OA ATOM 14 C LIG 1 5.304 -0.213 0.688 0.00 0.00 +0.044 A ATOM 15 C LIG 1 4.768 -1.406 1.133 0.00 0.00 +0.014 A ATOM 16 C LIG 1 3.468 -1.376 1.647 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.736 -0.165 1.706 0.00 0.00 +0.002 A ATOM 18 C LIG 1 3.325 1.018 1.234 0.00 0.00 +0.133 A ATOM 19 F LIG 1 2.662 2.181 1.282 0.00 0.00 -0.205 F ATOM 20 C LIG 1 4.605 0.987 0.728 0.00 0.00 +0.017 A ATOM 21 C LIG 1 5.425 2.084 0.154 0.00 0.00 +0.147 C BRANCH 11 28 ATOM 22 O LIG 1 10.906 2.412 -3.524 0.00 0.00 -0.275 OA ATOM 23 C LIG 1 9.995 2.249 -2.716 0.00 0.00 +0.219 C ATOM 24 N LIG 1 8.733 1.908 -3.134 0.00 0.00 -0.255 N ATOM 25 H LIG 1 8.617 1.769 -4.129 0.00 0.00 +0.158 HD ATOM 26 C LIG 1 7.587 1.819 -2.378 0.00 0.00 +0.240 C ATOM 27 O LIG 1 6.497 1.642 -2.922 0.00 0.00 -0.273 OA ATOM 28 C LIG 1 7.751 2.080 -0.873 0.00 0.00 +0.163 C ATOM 29 C LIG 1 9.164 1.715 -0.417 0.00 0.00 +0.041 C ATOM 30 C LIG 1 10.176 2.499 -1.238 0.00 0.00 +0.098 C ENDBRANCH 11 28 ENDBRANCH 10 17 ENDBRANCH 1 10 BRANCH 6 31 ATOM 31 C LIG 1 -5.519 -0.595 0.667 0.00 0.00 +0.117 C BRANCH 31 32 ATOM 32 C LIG 1 -6.399 -1.614 -0.073 0.00 0.00 -0.026 A ATOM 33 C LIG 1 -7.050 -2.632 0.646 0.00 0.00 +0.005 A ATOM 34 C LIG 1 -7.854 -3.570 -0.006 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -8.022 -3.505 -1.387 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -7.390 -2.501 -2.117 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.586 -1.563 -1.466 0.00 0.00 +0.005 A ENDBRANCH 31 32 BRANCH 31 38 ATOM 38 C LIG 1 -5.837 0.880 0.336 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -4.836 1.866 0.280 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -5.149 3.204 0.024 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -6.473 3.589 -0.161 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -7.486 2.638 -0.078 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -7.172 1.301 0.179 0.00 0.00 +0.005 A ENDBRANCH 31 38 ENDBRANCH 6 31 TORSDOF 6