REMARK Name = BDB042844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.142 1.086 1.574 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -1.219 1.057 0.519 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -0.821 2.207 -0.073 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -1.371 3.331 0.414 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -2.238 3.408 1.442 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -2.619 2.260 2.047 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.653 -0.160 0.073 0.00 0.00 -0.310 N ATOM 8 C LIG 1 0.823 -0.160 0.199 0.00 0.00 +0.116 C ATOM 9 C LIG 1 1.352 -0.526 -1.190 0.00 0.00 +0.013 C ATOM 10 C LIG 1 2.739 -1.190 -1.278 0.00 0.00 +0.094 C ATOM 11 N LIG 1 3.338 0.191 -1.346 0.00 0.00 -0.298 NA ATOM 12 C LIG 1 2.043 0.631 -1.956 0.00 0.00 +0.094 C ATOM 13 C LIG 1 0.182 -1.199 -1.886 0.00 0.00 +0.030 C ATOM 14 C LIG 1 -1.000 -0.402 -1.343 0.00 0.00 +0.107 C BRANCH 11 15 ATOM 15 C LIG 1 4.472 0.211 -2.311 0.00 0.00 +0.059 C BRANCH 15 16 ATOM 16 C LIG 1 5.004 1.640 -2.705 0.00 0.00 -0.000 C ATOM 17 C LIG 1 6.124 1.542 -3.758 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.945 2.597 -3.264 0.00 0.00 +0.009 C ENDBRANCH 15 16 BRANCH 15 19 ATOM 19 C LIG 1 5.631 -0.668 -1.733 0.00 0.00 +0.020 C BRANCH 19 20 ATOM 20 C LIG 1 6.536 -0.078 -0.634 0.00 0.00 +0.020 C BRANCH 20 21 ATOM 21 C LIG 1 5.859 0.525 0.595 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 N LIG 1 4.955 -0.379 1.253 0.00 0.00 -0.281 N ATOM 23 H LIG 1 3.983 -0.361 0.980 0.00 0.00 +0.152 HD ATOM 24 C LIG 1 5.352 -1.397 2.058 0.00 0.00 +0.400 C ATOM 25 O LIG 1 6.501 -1.629 2.399 0.00 0.00 -0.226 OA BRANCH 24 26 ATOM 26 O LIG 1 4.265 -2.127 2.414 0.00 0.00 -0.454 OA ATOM 27 C LIG 1 4.567 -3.229 3.269 0.00 0.00 +0.282 C ENDBRANCH 24 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 15 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -2.546 -0.019 2.287 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -4.144 -1.005 0.683 0.00 0.00 +0.082 A ATOM 30 C LIG 1 -3.084 -1.081 1.599 0.00 0.00 +0.143 A ATOM 31 C LIG 1 -2.555 -2.335 1.933 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -3.029 -3.489 1.308 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -4.034 -3.388 0.354 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -4.473 -4.494 -0.259 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -4.592 -2.159 0.027 0.00 0.00 +0.055 A BRANCH 29 37 ATOM 36 N LIG 1 -5.674 0.936 1.027 0.00 0.00 -0.295 N ATOM 37 C LIG 1 -4.727 0.269 0.248 0.00 0.00 +0.250 C ATOM 38 O LIG 1 -4.320 0.685 -0.838 0.00 0.00 -0.270 OA BRANCH 36 39 ATOM 39 C LIG 1 -6.435 0.415 2.186 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -7.228 -0.854 1.878 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -5.607 0.273 3.459 0.00 0.00 +0.028 C ENDBRANCH 36 39 BRANCH 36 43 ATOM 42 C LIG 1 -7.252 2.261 -0.347 0.00 0.00 +0.024 C ATOM 43 C LIG 1 -6.040 2.280 0.571 0.00 0.00 +0.105 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 13