REMARK Name = BDB051578 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.151 -0.173 -0.880 0.00 0.00 -0.295 N ATOM 2 H LIG 1 -2.295 -1.158 -0.704 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 -0.877 0.227 -0.562 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.111 -0.688 -0.886 0.00 0.00 -0.285 N ATOM 5 C LIG 1 1.474 -0.393 -0.445 0.00 0.00 +0.115 C ATOM 6 C LIG 1 2.392 -1.624 -0.489 0.00 0.00 +0.040 C ATOM 7 C LIG 1 2.428 -2.215 -1.912 0.00 0.00 +0.009 C ATOM 8 C LIG 1 1.115 -2.045 -2.680 0.00 0.00 +0.019 C ATOM 9 C LIG 1 -0.081 -1.847 -1.759 0.00 0.00 +0.109 C ATOM 10 O LIG 1 -0.635 1.311 -0.037 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -3.304 0.636 -0.468 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 -3.643 0.327 1.015 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 -4.148 -1.386 2.634 0.00 0.00 +0.101 C ATOM 14 N LIG 1 -3.987 -1.096 1.214 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 -4.867 -1.294 0.738 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 -4.462 0.380 -1.454 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 -5.786 1.110 -1.153 0.00 0.00 -0.009 C ATOM 18 C LIG 1 -6.856 0.690 -2.183 0.00 0.00 +0.003 C ATOM 19 C LIG 1 -7.995 1.699 -2.346 0.00 0.00 +0.000 C ATOM 20 C LIG 1 -8.202 2.534 -1.093 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.949 3.332 -0.737 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -5.641 2.636 -1.126 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 3.804 -1.270 0.041 0.00 0.00 +0.153 C BRANCH 23 24 ATOM 24 C LIG 1 4.734 -2.473 0.048 0.00 0.00 -0.019 A ATOM 25 C LIG 1 5.783 -2.562 -0.879 0.00 0.00 +0.006 A ATOM 26 C LIG 1 6.633 -3.670 -0.885 0.00 0.00 +0.000 A ATOM 27 C LIG 1 6.446 -4.699 0.036 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.410 -4.622 0.964 0.00 0.00 +0.000 A ATOM 29 C LIG 1 4.558 -3.517 0.970 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 30 ATOM 30 O LIG 1 3.665 -0.784 1.385 0.00 0.00 -0.370 OA BRANCH 30 31 ATOM 31 C LIG 1 4.718 0.092 1.801 0.00 0.00 +0.179 C BRANCH 31 32 ATOM 32 C LIG 1 4.374 1.546 1.461 0.00 0.00 +0.135 C BRANCH 32 33 ATOM 33 N LIG 1 5.480 2.456 1.656 0.00 0.00 -0.279 N ATOM 34 H LIG 1 5.879 2.959 0.876 0.00 0.00 +0.152 HD ATOM 35 C LIG 1 5.934 2.812 2.889 0.00 0.00 +0.400 C ATOM 36 O LIG 1 5.524 2.369 3.950 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 6.914 3.736 2.747 0.00 0.00 -0.454 OA ATOM 38 C LIG 1 7.466 4.185 3.985 0.00 0.00 +0.282 C ENDBRANCH 35 37 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 23 30 ENDBRANCH 6 23 TORSDOF 12