REMARK Name = BDB037621 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.494 -2.471 -0.283 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -1.124 -1.236 -0.080 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.467 -0.020 -0.122 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.454 0.985 0.060 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.655 0.409 0.230 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.005 0.078 -0.378 0.00 0.00 +0.057 C ATOM 7 C LIG 1 1.636 -1.201 0.228 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -2.442 -0.924 0.160 0.00 0.00 -0.246 N ATOM 9 C LIG 1 0.918 -2.475 -0.287 0.00 0.00 +0.242 C ATOM 10 O LIG 1 1.579 -3.470 -0.611 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.251 2.451 0.085 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -2.335 3.297 -0.140 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -2.165 4.726 -0.198 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -3.512 5.365 -0.380 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -4.535 4.262 -0.403 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -2.701 5.646 0.856 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -3.730 2.936 -0.490 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -0.130 2.923 0.286 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.829 2.372 -1.853 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.921 1.935 -2.927 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -3.591 -1.786 0.413 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -4.546 -1.813 -0.785 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -5.745 -2.695 -0.474 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -6.399 -2.257 0.716 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -5.557 -2.319 1.865 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -4.354 -1.404 1.692 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.071 -1.343 -0.018 0.00 0.00 -0.303 N ATOM 28 H LIG 1 3.364 -2.177 -0.519 0.00 0.00 +0.149 HD ATOM 29 C LIG 1 4.001 -0.584 0.651 0.00 0.00 +0.214 C ATOM 30 O LIG 1 3.683 0.288 1.449 0.00 0.00 -0.276 OA BRANCH 29 31 ATOM 31 C LIG 1 5.431 -0.960 0.290 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 C LIG 1 6.563 -0.075 0.862 0.00 0.00 -0.029 C ATOM 33 C LIG 1 7.906 -0.635 0.345 0.00 0.00 +0.011 C ATOM 34 C LIG 1 6.434 1.379 0.375 0.00 0.00 +0.011 C ATOM 35 C LIG 1 6.595 -0.114 2.399 0.00 0.00 +0.011 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 36 ATOM 36 C LIG 1 1.324 0.212 -1.862 0.00 0.00 -0.001 C ATOM 37 C LIG 1 1.230 1.549 -2.558 0.00 0.00 +0.004 C ATOM 38 C LIG 1 2.574 0.925 -2.319 0.00 0.00 +0.004 C ENDBRANCH 6 36 BRANCH 1 40 ATOM 39 C LIG 1 -1.213 -4.697 0.527 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -1.144 -3.726 -0.643 0.00 0.00 +0.112 C ENDBRANCH 1 40 TORSDOF 8