REMARK Name = BDB054329 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.630 -0.806 0.044 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.109 -0.787 -1.251 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.111 -1.699 -1.643 0.00 0.00 -0.043 A ATOM 4 C LIG 1 -0.315 -2.668 -0.728 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.209 -2.698 0.563 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.172 -1.766 0.947 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.576 0.039 0.550 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.096 1.085 -0.277 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.233 0.595 -1.174 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.221 -2.151 0.517 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.844 -0.840 0.269 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.475 0.303 -0.408 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.471 1.246 -0.296 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.398 0.656 0.438 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.076 -0.622 0.817 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.688 1.174 0.888 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.076 2.473 0.527 0.00 0.00 +0.013 A ATOM 18 C LIG 1 10.304 2.995 0.943 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.160 2.224 1.725 0.00 0.00 +0.000 A ATOM 20 C LIG 1 10.790 0.931 2.092 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.562 0.410 1.676 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 -0.457 -1.643 -3.041 0.00 0.00 +0.050 C BRANCH 22 23 ATOM 23 C LIG 1 -1.886 -1.115 -3.145 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -2.442 0.183 -2.471 0.00 0.00 +0.202 C ATOM 25 N LIG 1 -3.424 -0.691 -1.814 0.00 0.00 -0.257 N ATOM 26 C LIG 1 -2.973 -1.851 -2.351 0.00 0.00 +0.226 C ATOM 27 O LIG 1 -3.331 -3.004 -2.276 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.560 -0.390 -1.063 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.393 -1.400 -0.583 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -6.540 -1.095 0.166 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -6.891 0.231 0.458 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -6.041 1.238 -0.033 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -4.896 0.934 -0.781 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 -8.139 0.601 1.277 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -9.073 1.490 0.428 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -7.717 1.373 2.546 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -8.967 -0.620 1.739 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 25 28 BRANCH 24 38 ATOM 38 C LIG 1 -1.484 1.032 -1.589 0.00 0.00 +0.327 C ATOM 39 O LIG 1 -0.604 1.791 -1.986 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.667 0.901 -0.253 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -0.946 1.418 0.163 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11