REMARK Name = BDB054851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.103 -0.969 -1.819 0.00 0.00 +0.094 A ATOM 2 N LIG 1 0.081 -0.568 -1.045 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -1.017 -1.005 -1.671 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -1.907 -0.834 -1.214 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 -0.762 -1.671 -2.837 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.611 -1.670 -2.951 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 5.154 -0.064 -0.727 0.00 0.00 -0.030 A ATOM 8 C LIG 1 4.850 -0.495 -2.027 0.00 0.00 +0.006 A ATOM 9 C LIG 1 3.533 -0.794 -2.391 0.00 0.00 +0.010 A ATOM 10 C LIG 1 2.493 -0.679 -1.457 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.807 -0.269 -0.151 0.00 0.00 +0.010 A ATOM 12 C LIG 1 4.122 0.032 0.213 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 6.571 0.259 -0.339 0.00 0.00 +0.142 C BRANCH 13 16 ATOM 14 O LIG 1 9.109 -1.901 0.991 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 8.602 -0.948 0.415 0.00 0.00 +0.401 C ATOM 16 N LIG 1 7.275 -0.924 0.093 0.00 0.00 -0.277 N ATOM 17 H LIG 1 6.743 -1.692 0.478 0.00 0.00 +0.152 HD BRANCH 15 18 ATOM 18 O LIG 1 9.252 0.174 0.028 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 10.647 0.222 0.337 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 C LIG 1 10.855 0.945 1.636 0.00 0.00 +0.008 A ATOM 21 C LIG 1 10.806 2.332 1.704 0.00 0.00 +0.117 A ATOM 22 N LIG 1 10.970 3.046 2.843 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 11.189 2.339 3.976 0.00 0.00 +0.111 A ATOM 24 C LIG 1 11.243 0.956 4.019 0.00 0.00 +0.020 A ATOM 25 C LIG 1 11.066 0.251 2.832 0.00 0.00 +0.010 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 13 16 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 26 ATOM 26 N LIG 1 -1.679 -2.271 -3.678 0.00 0.00 -0.267 N ATOM 27 H LIG 1 -1.315 -2.902 -4.386 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 -3.057 -2.258 -3.634 0.00 0.00 +0.249 C ATOM 29 O LIG 1 -3.716 -3.059 -4.294 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 -3.779 -1.258 -2.832 0.00 0.00 +0.037 A ATOM 31 C LIG 1 -4.651 -1.692 -1.834 0.00 0.00 +0.016 A ATOM 32 C LIG 1 -5.321 -0.755 -1.041 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.130 0.612 -1.253 0.00 0.00 +0.121 A ATOM 34 C LIG 1 -4.285 1.036 -2.285 0.00 0.00 +0.046 A ATOM 35 C LIG 1 -3.613 0.107 -3.081 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 O LIG 1 -5.710 1.627 -0.539 0.00 0.00 -0.491 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.462 1.283 0.627 0.00 0.00 +0.244 C BRANCH 37 38 ATOM 38 C LIG 1 -7.931 0.992 0.273 0.00 0.00 +0.125 C BRANCH 38 39 ATOM 39 N LIG 1 -8.640 0.208 1.300 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -9.988 -0.213 0.847 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -11.140 0.539 1.537 0.00 0.00 +0.175 C ATOM 42 O LIG 1 -11.122 0.415 2.966 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -9.799 0.277 3.506 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -8.720 0.910 2.603 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 12