REMARK Name = BDB041854 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.669 -1.661 -0.389 0.00 0.00 +0.083 C ATOM 2 C LIG 1 2.209 -0.303 0.097 0.00 0.00 +0.172 C ATOM 3 C LIG 1 3.689 -0.164 -0.347 0.00 0.00 +0.242 C ATOM 4 O LIG 1 4.067 0.823 -0.986 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 4.560 -1.209 0.044 0.00 0.00 -0.254 N ATOM 6 C LIG 1 3.949 -2.453 0.293 0.00 0.00 +0.135 A ATOM 7 N LIG 1 4.495 -3.655 0.744 0.00 0.00 -0.218 N ATOM 8 N LIG 1 3.678 -4.698 0.416 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 2.525 -4.126 0.068 0.00 0.00 +0.141 A ATOM 10 C LIG 1 2.622 -2.727 0.021 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -2.085 -2.353 -0.180 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -0.795 -2.103 -0.671 0.00 0.00 +0.009 A ATOM 13 C LIG 1 0.308 -2.000 0.194 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.091 -2.149 1.575 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.188 -2.405 2.072 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.272 -2.502 1.200 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -3.258 -2.388 -1.126 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 -3.412 -0.237 -2.322 0.00 0.00 +0.241 C ATOM 19 N LIG 1 -3.808 -1.067 -1.309 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -4.236 -0.620 -0.499 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -2.646 -0.581 -3.218 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 -3.354 2.080 -3.007 0.00 0.00 +0.019 C ATOM 23 C LIG 1 -3.983 1.158 -2.250 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 -5.253 1.399 -1.431 0.00 0.00 +0.088 C ATOM 25 C LIG 1 -5.967 2.717 -1.762 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 -5.020 1.152 0.008 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 -6.220 0.830 0.803 0.00 0.00 +0.113 C ATOM 28 C LIG 1 -6.888 2.017 1.516 0.00 0.00 +0.175 C ATOM 29 O LIG 1 -5.941 2.764 2.284 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 -4.887 3.254 1.446 0.00 0.00 +0.175 C ATOM 31 C LIG 1 -4.152 2.107 0.727 0.00 0.00 +0.113 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 5.640 -3.900 1.550 0.00 0.00 +0.067 A ATOM 33 C LIG 1 6.155 -2.906 2.389 0.00 0.00 +0.028 A ATOM 34 C LIG 1 7.268 -3.172 3.190 0.00 0.00 +0.002 A ATOM 35 C LIG 1 7.859 -4.434 3.170 0.00 0.00 +0.000 A ATOM 36 C LIG 1 7.332 -5.437 2.361 0.00 0.00 +0.002 A ATOM 37 C LIG 1 6.218 -5.178 1.561 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 1.431 0.817 -0.443 0.00 0.00 -0.298 N ATOM 39 H LIG 1 1.602 1.050 -1.412 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 1.005 1.848 0.380 0.00 0.00 +0.265 C ATOM 41 O LIG 1 1.140 1.810 1.601 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 0.386 2.988 -0.333 0.00 0.00 +0.147 A ATOM 43 N LIG 1 0.200 4.180 0.265 0.00 0.00 -0.160 NA ATOM 44 N LIG 1 -0.369 4.969 -0.681 0.00 0.00 -0.178 N ATOM 45 C LIG 1 -0.581 4.300 -1.861 0.00 0.00 +0.118 A ATOM 46 C LIG 1 -0.103 3.026 -1.671 0.00 0.00 +0.054 A BRANCH 44 47 ATOM 47 C LIG 1 -0.712 6.374 -0.408 0.00 0.00 +0.506 C ATOM 48 F LIG 1 0.392 7.140 -0.203 0.00 0.00 -0.149 F ATOM 49 F LIG 1 -1.386 6.934 -1.453 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -1.514 6.507 0.681 0.00 0.00 -0.149 F ENDBRANCH 44 47 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 51 ATOM 51 C LIG 1 5.970 -1.071 -0.344 0.00 0.00 +0.112 C ATOM 52 C LIG 1 6.705 0.021 0.424 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11