REMARK Name = BDB017696 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 4.646 3.446 -1.154 0.00 0.00 -0.268 OA ATOM 2 C LIG 1 4.207 2.347 -0.828 0.00 0.00 +0.254 A ATOM 3 C LIG 1 4.654 1.657 0.412 0.00 0.00 +0.038 A ATOM 4 C LIG 1 5.593 2.409 1.317 0.00 0.00 +0.044 C ATOM 5 C LIG 1 5.540 1.887 2.756 0.00 0.00 +0.023 C ATOM 6 C LIG 1 5.611 0.365 2.784 0.00 0.00 +0.102 C ATOM 7 N LIG 1 4.592 -0.203 1.910 0.00 0.00 -0.343 N ATOM 8 H LIG 1 3.826 -0.662 2.399 0.00 0.00 +0.146 HD ATOM 9 C LIG 1 4.188 0.437 0.743 0.00 0.00 +0.045 A ATOM 10 C LIG 1 3.211 -0.235 -0.144 0.00 0.00 +0.020 A ATOM 11 C LIG 1 2.761 0.440 -1.288 0.00 0.00 +0.051 A ATOM 12 C LIG 1 1.827 -0.138 -2.153 0.00 0.00 +0.031 A ATOM 13 C LIG 1 1.319 -1.419 -1.898 0.00 0.00 -0.031 A ATOM 14 C LIG 1 1.792 -2.112 -0.776 0.00 0.00 +0.005 A ATOM 15 C LIG 1 2.725 -1.528 0.089 0.00 0.00 +0.012 A ATOM 16 N LIG 1 3.268 1.708 -1.587 0.00 0.00 -0.322 N ATOM 17 H LIG 1 2.973 2.197 -2.420 0.00 0.00 +0.169 HD ENDROOT BRANCH 13 18 ATOM 18 C LIG 1 0.301 -2.044 -2.830 0.00 0.00 +0.119 C BRANCH 18 19 ATOM 19 N LIG 1 -1.111 -1.834 -2.502 0.00 0.00 -0.295 NA ATOM 20 C LIG 1 -1.577 -2.486 -1.267 0.00 0.00 +0.104 C ATOM 21 C LIG 1 -1.978 -1.526 -0.124 0.00 0.00 +0.125 C ATOM 22 N LIG 1 -2.970 -0.552 -0.586 0.00 0.00 -0.283 N ATOM 23 C LIG 1 -2.969 -0.205 -2.006 0.00 0.00 +0.125 C ATOM 24 C LIG 1 -1.569 -0.440 -2.621 0.00 0.00 +0.104 C BRANCH 22 25 ATOM 25 C LIG 1 -4.015 -0.243 0.208 0.00 0.00 +0.293 A ATOM 26 O LIG 1 -5.003 0.543 -0.337 0.00 0.00 -0.423 OA ATOM 27 C LIG 1 -5.897 0.687 0.677 0.00 0.00 +0.176 A ATOM 28 C LIG 1 -5.412 -0.009 1.769 0.00 0.00 +0.200 A ATOM 29 N LIG 1 -6.063 -0.075 2.955 0.00 0.00 -0.233 NA ATOM 30 C LIG 1 -7.233 0.608 2.971 0.00 0.00 +0.113 A ATOM 31 C LIG 1 -7.775 1.329 1.905 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -7.093 1.386 0.688 0.00 0.00 +0.052 A ATOM 33 N LIG 1 -4.221 -0.594 1.462 0.00 0.00 -0.175 NA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 13 18 TORSDOF 3