REMARK Name = BDB054442 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.984 2.143 2.732 0.00 0.00 +0.121 A ATOM 2 C LIG 1 0.345 1.229 1.892 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.444 1.679 0.828 0.00 0.00 -0.017 A ATOM 4 C LIG 1 -0.602 3.053 0.621 0.00 0.00 +0.008 A ATOM 5 C LIG 1 0.010 3.966 1.481 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.798 3.511 2.541 0.00 0.00 +0.045 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.081 0.714 -0.083 0.00 0.00 -0.023 C ATOM 8 C LIG 1 -2.501 0.356 0.301 0.00 0.00 +0.146 C ATOM 9 N LIG 1 -3.164 -0.454 -0.711 0.00 0.00 -0.262 N ATOM 10 C LIG 1 -4.544 -0.590 -0.603 0.00 0.00 +0.408 C ATOM 11 O LIG 1 -5.220 0.051 0.198 0.00 0.00 -0.226 OA ATOM 12 C LIG 1 -2.341 -1.407 -1.442 0.00 0.00 +0.116 C ATOM 13 C LIG 1 -1.138 -0.729 -2.096 0.00 0.00 +0.050 C ATOM 14 C LIG 1 -0.438 0.247 -1.178 0.00 0.00 -0.052 C BRANCH 10 15 ATOM 15 O LIG 1 -5.058 -1.526 -1.495 0.00 0.00 -0.411 OA BRANCH 15 16 ATOM 16 C LIG 1 -6.442 -1.710 -1.419 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -6.989 -2.487 -0.399 0.00 0.00 +0.046 A ATOM 18 C LIG 1 -8.366 -2.703 -0.374 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -9.177 -2.157 -1.372 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.614 -1.395 -2.399 0.00 0.00 +0.004 A ATOM 21 C LIG 1 -7.238 -1.175 -2.429 0.00 0.00 +0.046 A ENDBRANCH 15 16 ENDBRANCH 10 15 BRANCH 14 22 ATOM 22 C LIG 1 0.968 0.630 -1.597 0.00 0.00 +0.151 C BRANCH 22 23 ATOM 23 C LIG 1 0.972 1.685 -2.685 0.00 0.00 +0.309 C ATOM 24 O LIG 1 0.031 2.327 -3.120 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 2.211 1.890 -3.185 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 2.075 2.604 -3.842 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 14 22 ENDBRANCH 3 7 BRANCH 1 27 ATOM 27 O LIG 1 1.741 1.594 3.728 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 2.985 2.241 4.014 0.00 0.00 +0.235 C BRANCH 28 29 ATOM 29 C LIG 1 3.989 2.212 2.856 0.00 0.00 +0.100 C BRANCH 29 32 ATOM 30 C LIG 1 4.602 -0.843 4.233 0.00 0.00 +0.088 C ATOM 31 C LIG 1 4.477 -0.354 2.850 0.00 0.00 +0.126 A ATOM 32 C LIG 1 4.227 0.868 2.260 0.00 0.00 +0.086 A ATOM 33 N LIG 1 4.238 0.719 0.888 0.00 0.00 -0.214 NA ATOM 34 C LIG 1 4.462 -0.566 0.696 0.00 0.00 +0.228 A ATOM 35 O LIG 1 4.619 -1.280 1.855 0.00 0.00 -0.440 OA BRANCH 34 36 ATOM 36 C LIG 1 4.565 -1.306 -0.558 0.00 0.00 +0.037 A ATOM 37 C LIG 1 4.706 -2.701 -0.591 0.00 0.00 +0.013 A ATOM 38 C LIG 1 4.793 -3.382 -1.808 0.00 0.00 +0.001 A ATOM 39 C LIG 1 4.740 -2.677 -3.009 0.00 0.00 +0.000 A ATOM 40 C LIG 1 4.601 -1.291 -2.994 0.00 0.00 +0.001 A ATOM 41 C LIG 1 4.516 -0.611 -1.777 0.00 0.00 +0.013 A ENDBRANCH 34 36 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11