REMARK Name = BDB045161 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.689 1.161 0.475 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.891 1.103 -0.667 0.00 0.00 +0.046 A ATOM 3 C LIG 1 -0.403 0.573 -0.597 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -0.915 0.097 0.616 0.00 0.00 -0.047 A ATOM 5 C LIG 1 -0.110 0.152 1.758 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.180 0.681 1.684 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 2.966 1.639 0.552 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 3.576 2.195 -0.617 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 4.209 1.116 -1.497 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 4.657 -1.289 0.825 0.00 0.00 +0.088 C ATOM 11 C LIG 1 5.585 -0.447 0.051 0.00 0.00 +0.126 A ATOM 12 C LIG 1 5.444 0.543 -0.897 0.00 0.00 +0.086 A ATOM 13 N LIG 1 6.688 0.997 -1.276 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 7.530 0.283 -0.552 0.00 0.00 +0.228 A ATOM 15 O LIG 1 6.921 -0.620 0.280 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 8.990 0.327 -0.524 0.00 0.00 +0.037 A ATOM 17 C LIG 1 9.743 -0.506 0.318 0.00 0.00 +0.013 A ATOM 18 C LIG 1 11.140 -0.442 0.324 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.801 0.456 -0.511 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.069 1.291 -1.353 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.673 1.226 -1.358 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 22 ATOM 22 C LIG 1 -2.304 -0.491 0.687 0.00 0.00 +0.035 C BRANCH 22 23 ATOM 23 C LIG 1 -2.272 -2.007 0.459 0.00 0.00 +0.010 C BRANCH 23 24 ATOM 24 C LIG 1 -3.627 -2.747 0.467 0.00 0.00 +0.022 C ATOM 25 C LIG 1 -4.459 -2.683 1.764 0.00 0.00 +0.119 C ATOM 26 C LIG 1 -5.352 -1.458 1.586 0.00 0.00 +0.126 C ATOM 27 N LIG 1 -5.466 -1.301 0.146 0.00 0.00 -0.266 N ATOM 28 C LIG 1 -6.287 -0.400 -0.495 0.00 0.00 +0.408 C ATOM 29 O LIG 1 -6.351 -0.314 -1.717 0.00 0.00 -0.226 OA ATOM 30 C LIG 1 -4.604 -2.206 -0.581 0.00 0.00 +0.115 C BRANCH 25 31 ATOM 31 C LIG 1 -3.668 -2.648 3.047 0.00 0.00 +0.310 C ATOM 32 O LIG 1 -3.668 -1.722 3.842 0.00 0.00 -0.251 OA BRANCH 31 33 ATOM 33 O LIG 1 -2.955 -3.777 3.261 0.00 0.00 -0.480 OA ATOM 34 H LIG 1 -3.050 -4.461 2.571 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 25 31 BRANCH 28 35 ATOM 35 O LIG 1 -7.004 0.375 0.409 0.00 0.00 -0.411 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.861 1.322 -0.162 0.00 0.00 +0.133 A ATOM 37 C LIG 1 -7.571 2.669 0.043 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -8.436 3.637 -0.466 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -9.586 3.252 -1.159 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.877 1.898 -1.341 0.00 0.00 +0.004 A ATOM 41 C LIG 1 -9.016 0.924 -0.834 0.00 0.00 +0.046 A ENDBRANCH 35 36 ENDBRANCH 28 35 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 12