REMARK Name = BDB054784 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.043 -0.401 -0.601 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.164 -0.756 -1.519 0.00 0.00 -0.324 NA ATOM 3 H LIG 1 -2.673 -1.512 -1.040 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.787 -1.172 -2.370 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -1.568 -0.300 0.860 0.00 0.00 +0.133 C BRANCH 5 6 ATOM 6 O LIG 1 -2.442 -1.416 1.102 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -3.078 -1.162 1.800 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.253 1.045 1.201 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -3.443 1.464 0.310 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.577 0.444 0.433 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -5.226 0.171 -0.752 0.00 0.00 -0.314 N ATOM 12 H LIG 1 -4.672 0.359 -1.581 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -4.889 -0.073 1.505 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.168 -0.935 -0.867 0.00 0.00 +0.119 C BRANCH 14 15 ATOM 15 C LIG 1 -7.628 -0.663 -0.411 0.00 0.00 +0.057 C ATOM 16 C LIG 1 -7.920 0.798 -0.028 0.00 0.00 +0.022 C ATOM 17 C LIG 1 -8.578 -1.027 -1.577 0.00 0.00 +0.022 C BRANCH 15 18 ATOM 18 C LIG 1 -7.958 -1.577 0.778 0.00 0.00 +0.218 C ATOM 19 O LIG 1 -8.780 -2.490 0.734 0.00 0.00 -0.275 OA ATOM 20 N LIG 1 -7.275 -1.347 1.933 0.00 0.00 -0.329 N ATOM 21 H LIG 1 -6.420 -0.790 1.944 0.00 0.00 +0.145 HD ATOM 22 H LIG 1 -7.415 -1.998 2.694 0.00 0.00 +0.145 HD ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 23 ATOM 23 C LIG 1 -3.920 2.911 0.626 0.00 0.00 -0.005 C ATOM 24 C LIG 1 -4.570 3.078 2.002 0.00 0.00 +0.008 C ATOM 25 C LIG 1 -4.855 3.453 -0.459 0.00 0.00 +0.008 C ENDBRANCH 9 23 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 26 ATOM 26 C LIG 1 0.085 -1.468 -0.732 0.00 0.00 +0.106 C BRANCH 26 33 ATOM 27 N LIG 1 4.144 -1.759 0.652 0.00 0.00 -0.266 N ATOM 28 C LIG 1 3.685 -0.448 0.463 0.00 0.00 +0.240 C ATOM 29 O LIG 1 4.344 0.542 0.800 0.00 0.00 -0.273 OA ATOM 30 C LIG 1 2.324 -0.305 -0.327 0.00 0.00 +0.094 C ATOM 31 C LIG 1 1.811 1.124 -0.024 0.00 0.00 +0.037 C ATOM 32 C LIG 1 2.699 -0.382 -1.824 0.00 0.00 +0.037 C ATOM 33 N LIG 1 1.306 -1.337 0.106 0.00 0.00 -0.286 NA ATOM 34 C LIG 1 1.920 -2.683 0.190 0.00 0.00 +0.105 C ATOM 35 C LIG 1 3.149 -2.711 1.092 0.00 0.00 +0.129 C BRANCH 27 37 ATOM 36 C LIG 1 6.530 -1.467 0.104 0.00 0.00 +0.142 A ATOM 37 C LIG 1 5.524 -1.975 0.963 0.00 0.00 +0.078 A ATOM 38 C LIG 1 5.898 -2.718 2.095 0.00 0.00 +0.027 A ATOM 39 C LIG 1 7.244 -2.906 2.407 0.00 0.00 +0.002 A ATOM 40 C LIG 1 8.230 -2.363 1.589 0.00 0.00 +0.004 A ATOM 41 C LIG 1 7.876 -1.651 0.440 0.00 0.00 +0.047 A BRANCH 36 42 ATOM 42 O LIG 1 6.094 -0.873 -1.057 0.00 0.00 -0.490 OA BRANCH 42 43 ATOM 43 C LIG 1 7.042 -0.443 -2.035 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 7.533 0.975 -1.760 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 6.403 1.998 -1.854 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 6.952 3.717 -0.321 0.00 0.00 +0.193 C ATOM 47 O LIG 1 6.918 3.321 -1.687 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 36 42 ENDBRANCH 27 37 ENDBRANCH 26 33 ENDBRANCH 1 26 TORSDOF 18