REMARK Name = BDB054850 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.157 -2.372 -3.453 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -1.431 -3.174 -4.496 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -0.440 -4.074 -4.500 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -0.452 -4.788 -5.218 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 0.495 -3.889 -3.518 0.00 0.00 +0.121 A ATOM 6 C LIG 1 0.038 -2.804 -2.807 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -3.714 0.928 -2.427 0.00 0.00 -0.030 A ATOM 8 C LIG 1 -2.466 0.777 -1.809 0.00 0.00 +0.006 A ATOM 9 C LIG 1 -1.629 -0.294 -2.143 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -2.025 -1.243 -3.096 0.00 0.00 +0.002 A ATOM 11 C LIG 1 -3.278 -1.089 -3.707 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -4.116 -0.019 -3.375 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 -4.620 2.070 -2.045 0.00 0.00 +0.142 C BRANCH 13 16 ATOM 14 O LIG 1 -4.096 2.831 0.663 0.00 0.00 -0.226 OA ATOM 15 C LIG 1 -5.029 2.098 0.376 0.00 0.00 +0.401 C ATOM 16 N LIG 1 -5.402 1.739 -0.881 0.00 0.00 -0.277 N ATOM 17 H LIG 1 -6.096 1.008 -0.940 0.00 0.00 +0.152 HD BRANCH 15 18 ATOM 18 O LIG 1 -5.857 1.504 1.267 0.00 0.00 -0.446 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.542 1.806 2.629 0.00 0.00 +0.270 C BRANCH 19 20 ATOM 20 C LIG 1 -6.539 1.117 3.516 0.00 0.00 +0.008 A ATOM 21 C LIG 1 -6.130 0.220 4.497 0.00 0.00 +0.117 A ATOM 22 N LIG 1 -6.972 -0.420 5.341 0.00 0.00 -0.263 NA ATOM 23 C LIG 1 -8.289 -0.154 5.201 0.00 0.00 +0.111 A ATOM 24 C LIG 1 -8.801 0.721 4.259 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -7.910 1.367 3.407 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 1.576 -4.741 -3.405 0.00 0.00 -0.267 N ATOM 27 H LIG 1 1.570 -5.608 -3.930 0.00 0.00 +0.157 HD ATOM 28 C LIG 1 2.619 -4.679 -2.508 0.00 0.00 +0.249 C ATOM 29 O LIG 1 3.320 -5.673 -2.317 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 2.966 -3.430 -1.804 0.00 0.00 +0.037 A ATOM 31 C LIG 1 3.238 -2.260 -2.517 0.00 0.00 +0.016 A ATOM 32 C LIG 1 3.585 -1.098 -1.825 0.00 0.00 +0.046 A ATOM 33 C LIG 1 3.683 -1.101 -0.430 0.00 0.00 +0.121 A ATOM 34 C LIG 1 3.442 -2.282 0.275 0.00 0.00 +0.046 A ATOM 35 C LIG 1 3.092 -3.450 -0.412 0.00 0.00 +0.016 A BRANCH 33 36 ATOM 36 O LIG 1 4.022 0.106 0.116 0.00 0.00 -0.491 OA BRANCH 36 37 ATOM 37 C LIG 1 4.178 0.162 1.537 0.00 0.00 +0.244 C BRANCH 37 38 ATOM 38 C LIG 1 4.587 1.588 1.952 0.00 0.00 +0.125 C BRANCH 38 39 ATOM 39 N LIG 1 6.029 1.853 1.829 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 6.518 1.796 0.449 0.00 0.00 +0.084 C ATOM 41 C LIG 1 7.861 2.513 0.517 0.00 0.00 +0.017 C ATOM 42 C LIG 1 7.791 3.380 1.768 0.00 0.00 +0.017 C ATOM 43 C LIG 1 6.377 3.197 2.294 0.00 0.00 +0.084 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 28 30 ENDBRANCH 5 26 TORSDOF 12