REMARK Name = BDB054167 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.302 -3.386 -0.216 0.00 0.00 +0.100 C ATOM 2 C LIG 1 -0.874 -2.850 0.685 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.822 -4.011 1.050 0.00 0.00 +0.092 C ATOM 4 N LIG 1 -1.171 -5.068 1.835 0.00 0.00 -0.315 NA ATOM 5 H LIG 1 -1.250 -4.874 2.833 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 0.233 -5.294 1.483 0.00 0.00 +0.084 C ATOM 7 C LIG 1 0.562 -4.890 0.049 0.00 0.00 +0.055 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.536 -1.561 0.171 0.00 0.00 -0.037 A ATOM 9 C LIG 1 -2.635 -1.480 -0.713 0.00 0.00 -0.046 A ATOM 10 C LIG 1 -3.346 -2.671 -1.295 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -3.129 -0.208 -1.084 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -2.552 0.988 -0.630 0.00 0.00 -0.017 A ATOM 13 C LIG 1 -1.441 0.896 0.207 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.955 -0.350 0.608 0.00 0.00 +0.005 A BRANCH 12 15 ATOM 15 C LIG 1 -3.064 2.294 -1.080 0.00 0.00 -0.015 A ATOM 16 C LIG 1 -3.668 3.240 -0.219 0.00 0.00 -0.038 A ATOM 17 C LIG 1 -4.110 4.470 -0.753 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.974 4.763 -2.109 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -3.388 3.835 -2.959 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -2.937 2.618 -2.448 0.00 0.00 +0.009 A BRANCH 16 21 ATOM 21 C LIG 1 -3.901 2.999 1.264 0.00 0.00 +0.054 C BRANCH 21 22 ATOM 22 C LIG 1 -5.374 2.740 1.603 0.00 0.00 +0.109 C BRANCH 22 23 ATOM 23 N LIG 1 -5.853 1.463 1.107 0.00 0.00 -0.315 N ATOM 24 H LIG 1 -5.997 1.377 0.109 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -5.718 0.311 1.851 0.00 0.00 +0.210 C ATOM 26 O LIG 1 -5.261 0.281 2.990 0.00 0.00 -0.276 OA ATOM 27 C LIG 1 -6.191 -0.934 1.149 0.00 0.00 +0.109 C ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 16 21 ENDBRANCH 12 15 ENDBRANCH 2 8 BRANCH 1 31 ATOM 28 C LIG 1 4.052 -1.149 0.210 0.00 0.00 -0.022 A ATOM 29 C LIG 1 3.576 -1.512 -1.051 0.00 0.00 +0.006 A ATOM 30 C LIG 1 2.383 -2.232 -1.181 0.00 0.00 +0.007 A ATOM 31 C LIG 1 1.620 -2.600 -0.057 0.00 0.00 -0.015 A ATOM 32 C LIG 1 2.135 -2.263 1.207 0.00 0.00 +0.007 A ATOM 33 C LIG 1 3.327 -1.542 1.339 0.00 0.00 +0.006 A BRANCH 28 34 ATOM 34 C LIG 1 5.329 -0.358 0.357 0.00 0.00 +0.195 C BRANCH 34 35 ATOM 35 O LIG 1 5.136 0.844 1.103 0.00 0.00 -0.375 OA BRANCH 35 36 ATOM 36 C LIG 1 4.395 1.863 0.437 0.00 0.00 +0.165 C BRANCH 36 37 ATOM 37 C LIG 1 5.103 2.511 -0.769 0.00 0.00 +0.037 C ATOM 38 C LIG 1 4.221 3.632 -1.326 0.00 0.00 +0.012 C BRANCH 37 39 ATOM 39 C LIG 1 6.489 3.064 -0.398 0.00 0.00 +0.165 C BRANCH 39 41 ATOM 40 C LIG 1 8.076 1.800 -1.636 0.00 0.00 +0.193 C ATOM 41 O LIG 1 7.485 2.040 -0.366 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 1 31 BRANCH 1 42 ATOM 42 O LIG 1 -0.102 -3.320 -1.601 0.00 0.00 -0.383 OA ATOM 43 H LIG 1 -0.241 -2.376 -1.800 0.00 0.00 +0.211 HD ENDBRANCH 1 42 TORSDOF 13