REMARK Name = BDB023699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.122 2.596 -1.927 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.411 1.325 -2.006 0.00 0.00 -0.316 N ATOM 3 H LIG 1 -0.017 0.741 -2.723 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.871 1.450 -2.007 0.00 0.00 +0.134 C ATOM 5 C LIG 1 2.443 1.030 -3.362 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.998 2.995 -1.871 0.00 0.00 +0.265 C ATOM 7 O LIG 1 3.050 3.621 -1.879 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.738 3.573 -1.835 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.565 1.323 -0.340 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.384 1.661 -1.668 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.627 2.860 -2.025 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -2.028 3.143 -3.475 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -2.318 1.753 -4.037 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -2.943 1.013 -2.850 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -2.083 2.022 0.553 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -1.093 1.122 -4.424 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -0.762 1.621 -5.198 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.412 0.076 -0.026 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -0.398 -2.426 3.269 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -1.516 -1.822 2.516 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -2.785 -1.994 2.912 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -3.559 -1.299 2.003 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -2.760 -0.695 1.081 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -1.448 -1.014 1.361 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -4.895 0.491 0.157 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -5.851 -0.701 0.025 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.192 1.276 1.439 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 2.435 0.628 -0.851 0.00 0.00 -0.016 A ATOM 29 C LIG 1 2.187 -0.757 -0.789 0.00 0.00 +0.007 A ATOM 30 C LIG 1 2.685 -1.539 0.257 0.00 0.00 +0.009 A ATOM 31 C LIG 1 3.455 -0.966 1.277 0.00 0.00 -0.016 A ATOM 32 C LIG 1 3.700 0.411 1.225 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.201 1.196 0.178 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 3.968 -1.780 2.386 0.00 0.00 +0.003 A ATOM 35 C LIG 1 5.026 -2.696 2.246 0.00 0.00 +0.046 A ATOM 36 C LIG 1 5.739 -2.885 0.940 0.00 0.00 +0.066 C ATOM 37 N LIG 1 5.476 -3.466 3.274 0.00 0.00 -0.260 NA ATOM 38 C LIG 1 4.882 -3.320 4.476 0.00 0.00 +0.111 A ATOM 39 C LIG 1 3.847 -2.439 4.715 0.00 0.00 +0.020 A ATOM 40 C LIG 1 3.393 -1.659 3.660 0.00 0.00 +0.012 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7