REMARK Name = BDB046377 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.925 2.004 0.176 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 3.230 1.853 1.565 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 3.424 2.762 1.880 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 1.417 1.746 -0.024 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 0.434 2.651 0.759 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -0.699 1.835 1.400 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -1.332 0.927 0.579 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -0.974 0.780 -0.354 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -1.042 2.023 2.565 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -2.352 0.017 1.068 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 -3.792 0.345 0.588 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.844 0.351 -0.951 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -4.227 1.723 1.120 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -4.711 -0.770 1.164 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 -6.101 -0.721 0.766 0.00 0.00 -0.251 N ATOM 16 N LIG 1 -6.998 -0.034 1.493 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 -8.186 -0.214 0.931 0.00 0.00 -0.133 NA ATOM 18 C LIG 1 -8.029 -1.048 -0.149 0.00 0.00 +0.097 A ATOM 19 C LIG 1 -6.697 -1.384 -0.262 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 -9.193 -1.459 -0.987 0.00 0.00 +0.143 C BRANCH 20 21 ATOM 21 N LIG 1 -9.378 -2.924 -0.963 0.00 0.00 -0.297 NA ATOM 22 C LIG 1 -9.734 -3.394 0.390 0.00 0.00 +0.085 C ATOM 23 C LIG 1 -10.393 -4.772 0.369 0.00 0.00 +0.015 C ATOM 24 C LIG 1 -11.708 -4.747 -0.409 0.00 0.00 +0.002 C ATOM 25 C LIG 1 -11.732 -3.645 -1.466 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -10.328 -3.361 -1.998 0.00 0.00 +0.085 C ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -0.100 3.856 -0.065 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -1.023 3.500 -1.233 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -0.797 4.878 0.842 0.00 0.00 +0.008 C ENDBRANCH 5 27 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 3.466 3.361 -0.342 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 N LIG 1 3.397 4.395 0.697 0.00 0.00 -0.325 NA ATOM 32 H LIG 1 3.750 5.275 0.323 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 2.428 4.586 0.948 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 4.873 3.291 -0.992 0.00 0.00 +0.025 C BRANCH 34 35 ATOM 35 C LIG 1 6.193 2.897 -0.265 0.00 0.00 -0.003 C BRANCH 35 36 ATOM 36 C LIG 1 6.821 3.911 0.748 0.00 0.00 -0.014 C ATOM 37 C LIG 1 6.818 5.356 0.241 0.00 0.00 +0.007 C ATOM 38 C LIG 1 6.314 3.837 2.189 0.00 0.00 +0.007 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 6.264 1.449 0.281 0.00 0.00 +0.039 C BRANCH 39 44 ATOM 40 C LIG 1 5.104 -1.871 -1.203 0.00 0.00 +0.162 A ATOM 41 C LIG 1 5.694 -1.857 -2.478 0.00 0.00 +0.162 A ATOM 42 C LIG 1 6.501 -0.775 -2.839 0.00 0.00 +0.049 A ATOM 43 C LIG 1 6.694 0.296 -1.957 0.00 0.00 +0.007 A ATOM 44 C LIG 1 6.066 0.317 -0.707 0.00 0.00 -0.043 A ATOM 45 C LIG 1 5.282 -0.787 -0.336 0.00 0.00 +0.053 A BRANCH 41 46 ATOM 46 O LIG 1 5.449 -2.948 -3.270 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 5.872 -2.880 -4.625 0.00 0.00 +0.277 C ENDBRANCH 41 46 BRANCH 40 48 ATOM 48 O LIG 1 4.314 -2.950 -0.888 0.00 0.00 -0.488 OA BRANCH 48 49 ATOM 49 C LIG 1 4.481 -3.501 0.425 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 C LIG 1 5.833 -4.201 0.579 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 5.994 -4.829 1.956 0.00 0.00 +0.163 C BRANCH 51 53 ATOM 52 C LIG 1 5.142 -6.503 3.381 0.00 0.00 +0.193 C ATOM 53 O LIG 1 5.028 -5.868 2.115 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 24