REMARK Name = BDB052893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.625 0.647 -0.927 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.097 2.010 -0.741 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.572 1.970 0.033 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -0.452 2.270 -1.557 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 1.647 0.365 0.199 0.00 0.00 +0.026 C BRANCH 5 6 ATOM 6 C LIG 1 2.940 1.228 0.050 0.00 0.00 +0.010 C BRANCH 6 7 ATOM 7 C LIG 1 3.061 2.272 1.198 0.00 0.00 -0.013 C ATOM 8 C LIG 1 4.057 3.381 0.843 0.00 0.00 +0.007 C ATOM 9 C LIG 1 3.431 1.664 2.554 0.00 0.00 +0.007 C ENDBRANCH 6 7 BRANCH 6 10 ATOM 10 C LIG 1 4.182 0.321 -0.072 0.00 0.00 +0.108 C BRANCH 10 12 ATOM 11 C LIG 1 4.349 -1.911 -1.274 0.00 0.00 +0.248 C ATOM 12 N LIG 1 4.087 -0.561 -1.226 0.00 0.00 -0.311 N ATOM 13 H LIG 1 3.751 -0.184 -2.104 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.026 -2.575 -2.255 0.00 0.00 -0.270 OA BRANCH 11 16 ATOM 15 C LIG 1 6.245 -2.232 0.355 0.00 0.00 +0.133 A ATOM 16 C LIG 1 4.963 -2.581 -0.109 0.00 0.00 +0.078 A ATOM 17 C LIG 1 4.227 -3.601 0.507 0.00 0.00 +0.017 A ATOM 18 C LIG 1 4.752 -4.257 1.619 0.00 0.00 +0.001 A ATOM 19 C LIG 1 6.007 -3.896 2.107 0.00 0.00 +0.004 A ATOM 20 C LIG 1 6.752 -2.892 1.480 0.00 0.00 +0.046 A BRANCH 15 21 ATOM 21 O LIG 1 6.920 -1.282 -0.364 0.00 0.00 -0.491 OA BRANCH 21 22 ATOM 22 C LIG 1 8.151 -0.787 0.159 0.00 0.00 +0.229 C BRANCH 22 23 ATOM 23 C LIG 1 8.704 0.212 -0.854 0.00 0.00 +0.043 C BRANCH 23 24 ATOM 24 C LIG 1 9.924 0.984 -0.355 0.00 0.00 +0.031 C BRANCH 24 25 ATOM 25 C LIG 1 11.116 0.088 -0.015 0.00 0.00 +0.159 C BRANCH 25 27 ATOM 26 C LIG 1 12.330 1.542 1.433 0.00 0.00 +0.193 C ATOM 27 O LIG 1 12.305 0.850 0.193 0.00 0.00 -0.383 OA ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 15 21 ENDBRANCH 11 16 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.505 -0.426 -0.950 0.00 0.00 +0.132 C BRANCH 28 29 ATOM 29 O LIG 1 -1.273 -0.354 0.255 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -0.839 -0.947 0.898 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -1.418 -0.314 -2.188 0.00 0.00 +0.046 C BRANCH 31 32 ATOM 32 C LIG 1 -2.727 0.484 -1.983 0.00 0.00 +0.080 C BRANCH 32 33 ATOM 33 C LIG 1 -3.778 -0.460 -1.382 0.00 0.00 +0.216 C ATOM 34 N LIG 1 -4.437 0.052 -0.286 0.00 0.00 -0.315 N ATOM 35 H LIG 1 -4.083 0.894 0.148 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -4.059 -1.546 -1.882 0.00 0.00 -0.276 OA BRANCH 34 37 ATOM 37 C LIG 1 -5.529 -0.656 0.349 0.00 0.00 +0.104 C BRANCH 37 38 ATOM 38 C LIG 1 -6.856 -0.357 -0.354 0.00 0.00 +0.022 C BRANCH 38 39 ATOM 39 C LIG 1 -8.045 -1.168 0.196 0.00 0.00 -0.007 C ATOM 40 C LIG 1 -9.317 -0.892 -0.632 0.00 0.00 +0.022 C ATOM 41 C LIG 1 -10.270 0.080 0.059 0.00 0.00 +0.108 C ATOM 42 N LIG 1 -10.681 -0.418 1.370 0.00 0.00 -0.302 N ATOM 43 C LIG 1 -11.965 -0.135 1.816 0.00 0.00 +0.212 C ATOM 44 O LIG 1 -12.745 0.586 1.193 0.00 0.00 -0.276 OA ATOM 45 C LIG 1 -12.385 -0.754 3.127 0.00 0.00 +0.109 C ATOM 46 C LIG 1 -9.710 -1.217 2.116 0.00 0.00 +0.108 C ATOM 47 C LIG 1 -8.274 -0.912 1.697 0.00 0.00 +0.022 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 32 33 BRANCH 32 48 ATOM 48 C LIG 1 -3.278 1.078 -3.314 0.00 0.00 -0.005 C ATOM 49 C LIG 1 -4.649 1.746 -3.129 0.00 0.00 +0.008 C ATOM 50 C LIG 1 -2.327 2.121 -3.920 0.00 0.00 +0.008 C ENDBRANCH 32 48 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 22