REMARK Name = BDB038773 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.230 -0.204 -2.305 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 1.056 0.023 -1.014 0.00 0.00 +0.234 C ATOM 3 N LIG 1 2.083 0.921 -1.142 0.00 0.00 -0.302 N ATOM 4 H LIG 1 2.303 1.340 -2.042 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.808 -0.533 0.054 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.893 1.353 -0.004 0.00 0.00 +0.163 C BRANCH 6 7 ATOM 7 C LIG 1 3.572 2.664 -0.439 0.00 0.00 +0.231 C ATOM 8 O LIG 1 3.704 2.985 -1.621 0.00 0.00 -0.274 OA ATOM 9 N LIG 1 4.033 3.475 0.554 0.00 0.00 -0.328 N ATOM 10 H LIG 1 4.546 4.303 0.280 0.00 0.00 +0.145 HD ATOM 11 H LIG 1 4.112 3.164 1.515 0.00 0.00 +0.145 HD ENDBRANCH 6 7 BRANCH 6 12 ATOM 12 C LIG 1 3.934 0.292 0.389 0.00 0.00 +0.067 C BRANCH 12 13 ATOM 13 C LIG 1 4.543 0.528 1.751 0.00 0.00 -0.045 A ATOM 14 C LIG 1 5.874 0.944 1.878 0.00 0.00 +0.004 A ATOM 15 C LIG 1 6.418 1.193 3.140 0.00 0.00 +0.000 A ATOM 16 C LIG 1 5.638 1.022 4.284 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.317 0.596 4.169 0.00 0.00 +0.000 A ATOM 18 C LIG 1 3.771 0.348 2.909 0.00 0.00 +0.004 A ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 N LIG 1 -0.684 -1.331 -2.123 0.00 0.00 -0.302 N ATOM 20 H LIG 1 -1.428 -1.193 -1.448 0.00 0.00 +0.150 HD ATOM 21 C LIG 1 -0.251 -2.625 -2.300 0.00 0.00 +0.231 C ATOM 22 O LIG 1 0.860 -2.896 -2.758 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -1.291 -3.721 -1.948 0.00 0.00 +0.142 C BRANCH 23 24 ATOM 24 N LIG 1 -0.815 -5.016 -2.496 0.00 0.00 -0.320 NA ATOM 25 H LIG 1 -0.627 -4.871 -3.491 0.00 0.00 +0.119 HD ATOM 26 H LIG 1 0.120 -5.181 -2.110 0.00 0.00 +0.119 HD ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -1.514 -3.857 -0.429 0.00 0.00 +0.063 C BRANCH 27 28 ATOM 28 C LIG 1 -2.469 -2.834 0.143 0.00 0.00 -0.045 A ATOM 29 C LIG 1 -2.010 -1.844 1.017 0.00 0.00 +0.005 A ATOM 30 C LIG 1 -2.876 -0.860 1.504 0.00 0.00 +0.023 A ATOM 31 C LIG 1 -4.223 -0.866 1.148 0.00 0.00 +0.035 A ATOM 32 C LIG 1 -4.695 -1.879 0.306 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -3.825 -2.850 -0.199 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 N LIG 1 -5.152 0.079 1.617 0.00 0.00 -0.270 N ATOM 35 H LIG 1 -6.111 -0.035 1.325 0.00 0.00 +0.156 HD ATOM 36 C LIG 1 -4.874 1.274 2.223 0.00 0.00 +0.301 C ATOM 37 O LIG 1 -3.791 1.821 2.372 0.00 0.00 -0.253 OA ATOM 38 N LIG 1 -6.011 1.879 2.681 0.00 0.00 -0.313 N ATOM 39 H LIG 1 -5.794 2.718 3.206 0.00 0.00 +0.146 HD ATOM 40 H LIG 1 -6.663 1.270 3.158 0.00 0.00 +0.146 HD ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 21 23 ENDBRANCH 1 19 BRANCH 1 41 ATOM 41 C LIG 1 -0.522 1.085 -2.733 0.00 0.00 +0.015 C ATOM 42 C LIG 1 -1.148 0.895 -4.121 0.00 0.00 +0.010 C BRANCH 41 44 ATOM 43 C LIG 1 -2.130 2.927 -1.970 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -1.577 1.534 -1.695 0.00 0.00 +0.002 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 13