REMARK Name = LIG000698 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.566 2.315 -0.007 0.00 0.00 +0.247 C ATOM 2 N LIG 1 0.173 1.823 -1.085 0.00 0.00 -0.295 N ATOM 3 C LIG 1 1.506 2.371 -1.336 0.00 0.00 +0.127 C ATOM 4 C LIG 1 2.573 1.270 -1.433 0.00 0.00 +0.127 C ATOM 5 N LIG 1 2.216 0.187 -2.360 0.00 0.00 -0.295 N ATOM 6 C LIG 1 3.055 -0.831 -2.769 0.00 0.00 +0.240 C ATOM 7 O LIG 1 2.704 -1.698 -3.567 0.00 0.00 -0.271 OA ATOM 8 C LIG 1 0.851 0.224 -2.901 0.00 0.00 +0.127 C ATOM 9 C LIG 1 -0.182 0.606 -1.833 0.00 0.00 +0.127 C ATOM 10 O LIG 1 -0.153 3.172 0.771 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -4.466 0.698 0.723 0.00 0.00 +0.076 A ATOM 12 C LIG 1 -3.453 0.632 1.713 0.00 0.00 +0.142 A ATOM 13 C LIG 1 -2.182 1.155 1.466 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -1.917 1.766 0.240 0.00 0.00 +0.040 A ATOM 15 C LIG 1 -2.925 1.908 -0.715 0.00 0.00 +0.015 A ATOM 16 C LIG 1 -4.186 1.362 -0.475 0.00 0.00 +0.028 A BRANCH 11 17 ATOM 17 N LIG 1 -5.712 0.116 1.007 0.00 0.00 -0.281 N ATOM 18 H LIG 1 -5.753 -0.349 1.905 0.00 0.00 +0.155 HD BRANCH 17 24 ATOM 19 C LIG 1 -8.885 -1.281 0.203 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -9.039 -0.970 -1.139 0.00 0.00 +0.099 A ATOM 21 CL LIG 1 -10.418 -1.415 -2.064 0.00 0.00 -0.078 Cl ATOM 22 C LIG 1 -8.024 -0.241 -1.710 0.00 0.00 +0.137 A ATOM 23 N LIG 1 -6.922 0.154 -1.044 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -6.826 -0.208 0.243 0.00 0.00 +0.221 A ATOM 25 N LIG 1 -7.777 -0.914 0.882 0.00 0.00 -0.198 NA BRANCH 19 27 ATOM 26 C LIG 1 -9.719 -2.150 2.298 0.00 0.00 +0.127 C ATOM 27 N LIG 1 -9.864 -2.061 0.856 0.00 0.00 -0.331 N ATOM 28 H LIG 1 -10.788 -1.744 0.575 0.00 0.00 +0.147 HD ENDBRANCH 19 27 ENDBRANCH 17 24 ENDBRANCH 11 17 BRANCH 12 29 ATOM 29 O LIG 1 -3.816 -0.001 2.881 0.00 0.00 -0.493 OA ATOM 30 C LIG 1 -2.978 0.219 4.011 0.00 0.00 +0.277 C ENDBRANCH 12 29 ENDBRANCH 1 14 BRANCH 6 31 ATOM 31 C LIG 1 4.429 -0.854 -2.200 0.00 0.00 +0.071 C ATOM 32 C LIG 1 5.303 -1.762 -2.660 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 6.715 -1.892 -2.218 0.00 0.00 +0.186 C ATOM 34 O LIG 1 7.529 -2.459 -2.938 0.00 0.00 -0.287 OA BRANCH 33 35 ATOM 35 C LIG 1 7.159 -1.344 -0.917 0.00 0.00 +0.022 A ATOM 36 C LIG 1 8.377 -0.659 -0.869 0.00 0.00 +0.015 A ATOM 37 C LIG 1 8.850 -0.146 0.344 0.00 0.00 +0.046 A ATOM 38 C LIG 1 8.115 -0.332 1.515 0.00 0.00 +0.120 A ATOM 39 C LIG 1 6.905 -1.033 1.464 0.00 0.00 +0.046 A ATOM 40 C LIG 1 6.428 -1.549 0.258 0.00 0.00 +0.015 A BRANCH 38 41 ATOM 41 O LIG 1 8.462 0.109 2.764 0.00 0.00 -0.495 OA ATOM 42 C LIG 1 9.739 0.727 2.892 0.00 0.00 +0.277 C ENDBRANCH 38 41 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 6 31 TORSDOF 9