REMARK Name = BDB044329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.120 -1.404 -1.142 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.092 -0.686 -2.110 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.488 -0.209 -2.917 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.259 -0.821 -2.279 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.724 -0.525 -3.382 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.817 -0.438 -0.853 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.210 -1.749 -0.132 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 2.992 -2.804 -0.953 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.516 -2.596 -0.894 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.270 -3.690 -1.650 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.912 -5.080 -1.139 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.407 -5.310 -1.173 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.657 -4.215 -0.420 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 2.999 0.528 -1.135 0.00 0.00 +0.136 C BRANCH 14 15 ATOM 15 O LIG 1 2.514 1.654 -1.886 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 1.981 2.228 -1.304 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 3.776 1.024 0.093 0.00 0.00 +0.052 C BRANCH 17 18 ATOM 18 C LIG 1 2.902 1.563 1.229 0.00 0.00 +0.107 C BRANCH 18 20 ATOM 19 C LIG 1 4.072 3.541 2.124 0.00 0.00 +0.227 C ATOM 20 N LIG 1 3.697 2.215 2.250 0.00 0.00 -0.314 N ATOM 21 H LIG 1 4.128 1.653 2.972 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.719 4.241 1.177 0.00 0.00 -0.274 OA BRANCH 19 23 ATOM 23 C LIG 1 4.952 4.061 3.268 0.00 0.00 +0.180 C BRANCH 23 25 ATOM 24 C LIG 1 7.121 4.947 3.828 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.370 4.142 2.865 0.00 0.00 -0.300 NA ATOM 26 C LIG 1 6.983 2.824 2.721 0.00 0.00 +0.105 C ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -2.387 -0.689 -1.038 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -3.134 -0.993 -1.665 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.505 0.483 -0.337 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -1.554 0.989 0.263 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -3.901 1.133 -0.368 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 -4.025 1.905 0.867 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -3.239 2.486 1.133 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -4.759 1.450 1.919 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -5.570 0.540 1.864 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -4.434 2.165 3.020 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -5.076 1.889 4.292 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -4.434 2.874 5.278 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -6.581 2.173 4.225 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -4.785 0.461 4.769 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -4.042 2.049 -1.591 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -4.492 1.321 -2.836 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -5.819 0.886 -2.962 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -6.240 0.213 -4.109 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -5.341 -0.030 -5.145 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.019 0.394 -5.028 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.596 1.066 -3.880 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -1.309 -2.914 -1.362 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 -2.208 -3.241 -2.506 0.00 0.00 +0.061 A ATOM 50 N LIG 1 -3.557 -2.969 -2.428 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 -4.048 -3.305 -3.599 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -3.079 -3.795 -4.427 0.00 0.00 -0.351 N ATOM 53 H LIG 1 -3.218 -4.101 -5.380 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -1.898 -3.774 -3.739 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20