REMARK Name = BDB010228 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.015 -1.388 -0.645 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.682 -1.465 -0.255 0.00 0.00 +0.130 A ATOM 3 C LIG 1 0.058 -2.587 -0.567 0.00 0.00 +0.185 A ATOM 4 N LIG 1 1.348 -2.454 -0.166 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 1.439 -1.288 0.437 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.426 -3.665 -1.200 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -1.727 -3.542 -1.497 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.195 -0.663 0.459 0.00 0.00 -0.303 N ATOM 9 N LIG 1 -2.523 -2.475 -1.254 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 N LIG 1 2.618 -0.749 0.897 0.00 0.00 -0.294 N ATOM 11 C LIG 1 3.852 -1.380 0.327 0.00 0.00 +0.108 C ATOM 12 C LIG 1 4.444 -2.389 1.327 0.00 0.00 +0.027 C ATOM 13 C LIG 1 4.678 -1.836 2.732 0.00 0.00 +0.004 C ATOM 14 C LIG 1 4.070 -0.460 2.937 0.00 0.00 +0.019 C ATOM 15 C LIG 1 2.686 -0.344 2.313 0.00 0.00 +0.108 C BRANCH 11 16 ATOM 16 C LIG 1 4.777 -0.314 -0.241 0.00 0.00 -0.009 A ATOM 17 C LIG 1 4.309 0.492 -1.281 0.00 0.00 +0.116 A ATOM 18 N LIG 1 5.020 1.473 -1.885 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 6.285 1.650 -1.456 0.00 0.00 +0.111 A ATOM 20 C LIG 1 6.866 0.889 -0.457 0.00 0.00 +0.020 A ATOM 21 C LIG 1 6.103 -0.108 0.150 0.00 0.00 +0.008 A ENDBRANCH 11 16 ENDBRANCH 5 10 BRANCH 1 22 ATOM 22 N LIG 1 -2.787 -0.242 -0.451 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -2.266 0.546 -0.831 0.00 0.00 +0.148 HD BRANCH 22 25 ATOM 24 C LIG 1 -4.615 1.171 -1.198 0.00 0.00 +0.028 C ATOM 25 C LIG 1 -4.173 -0.276 -0.950 0.00 0.00 +0.072 C BRANCH 25 26 ATOM 26 C LIG 1 -5.085 -1.010 0.053 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -6.620 -1.006 -0.172 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -6.753 0.022 0.965 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.351 -0.386 1.449 0.00 0.00 +0.005 C ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 7 30 ATOM 30 C LIG 1 -2.394 -4.700 -2.190 0.00 0.00 +0.375 C ATOM 31 O LIG 1 -3.559 -4.763 -2.550 0.00 0.00 -0.242 OA BRANCH 30 32 ATOM 32 O LIG 1 -1.567 -5.749 -2.408 0.00 0.00 -0.475 OA ATOM 33 H LIG 1 -2.131 -6.409 -2.860 0.00 0.00 +0.296 HD ENDBRANCH 30 32 ENDBRANCH 7 30 BRANCH 8 34 ATOM 34 C LIG 1 -0.214 0.527 1.194 0.00 0.00 +0.160 C BRANCH 34 35 ATOM 35 C LIG 1 -0.177 1.805 0.389 0.00 0.00 -0.028 A ATOM 36 C LIG 1 -1.291 2.659 0.382 0.00 0.00 +0.006 A ATOM 37 C LIG 1 -1.272 3.857 -0.338 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -0.131 4.238 -1.058 0.00 0.00 +0.055 A ATOM 39 C LIG 1 0.996 3.407 -1.019 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.972 2.210 -0.298 0.00 0.00 +0.006 A BRANCH 38 41 ATOM 41 C LIG 1 -0.098 5.543 -1.815 0.00 0.00 +0.417 C ATOM 42 F LIG 1 0.684 5.498 -2.929 0.00 0.00 -0.166 F ATOM 43 F LIG 1 0.384 6.568 -1.059 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.329 5.942 -2.242 0.00 0.00 -0.166 F ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 10