REMARK Name = BDB042986 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.121 -1.001 1.712 0.00 0.00 -0.298 NA ATOM 2 C LIG 1 1.406 0.264 1.439 0.00 0.00 +0.094 C ATOM 3 C LIG 1 0.156 -0.599 1.087 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.677 -0.102 -0.095 0.00 0.00 +0.116 C ATOM 5 N LIG 1 -1.987 0.250 0.481 0.00 0.00 -0.310 N ATOM 6 C LIG 1 -1.865 0.287 1.945 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -0.841 -0.808 2.227 0.00 0.00 +0.030 C ATOM 8 C LIG 1 1.192 -1.720 0.816 0.00 0.00 +0.094 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.525 1.419 -0.088 0.00 0.00 +0.187 A ATOM 10 C LIG 1 -3.394 1.361 -1.189 0.00 0.00 +0.280 A ATOM 11 N LIG 1 -3.793 2.489 -1.819 0.00 0.00 -0.106 NA ATOM 12 N LIG 1 -3.400 3.683 -1.324 0.00 0.00 -0.134 NA ATOM 13 C LIG 1 -2.605 3.693 -0.236 0.00 0.00 +0.247 A ATOM 14 N LIG 1 -2.120 2.614 0.397 0.00 0.00 -0.214 NA BRANCH 10 15 ATOM 15 O LIG 1 -3.833 0.201 -1.784 0.00 0.00 -0.434 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.343 -0.792 -0.980 0.00 0.00 +0.143 A ATOM 17 C LIG 1 -5.414 -0.642 -0.088 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.828 -1.724 0.700 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -5.227 -2.963 0.528 0.00 0.00 +0.124 A ATOM 20 F LIG 1 -5.637 -4.003 1.266 0.00 0.00 -0.205 F ATOM 21 C LIG 1 -4.214 -3.147 -0.406 0.00 0.00 +0.042 A ATOM 22 C LIG 1 -3.776 -2.062 -1.165 0.00 0.00 +0.050 A BRANCH 17 23 ATOM 23 C LIG 1 -6.078 0.642 0.171 0.00 0.00 +0.250 C ATOM 24 N LIG 1 -7.227 1.014 -0.532 0.00 0.00 -0.295 N ATOM 25 O LIG 1 -5.599 1.305 1.091 0.00 0.00 -0.270 OA BRANCH 24 26 ATOM 26 C LIG 1 -7.839 0.349 -1.708 0.00 0.00 +0.070 C ATOM 27 C LIG 1 -6.946 0.329 -2.946 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -8.416 -1.030 -1.400 0.00 0.00 +0.028 C ENDBRANCH 24 26 BRANCH 24 29 ATOM 29 C LIG 1 -7.848 2.279 -0.120 0.00 0.00 +0.105 C ATOM 30 C LIG 1 -7.349 3.461 -0.936 0.00 0.00 +0.024 C ENDBRANCH 24 29 ENDBRANCH 17 23 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 5 9 BRANCH 1 31 ATOM 31 C LIG 1 3.530 -1.084 1.277 0.00 0.00 +0.062 C BRANCH 31 32 ATOM 32 C LIG 1 4.463 -0.767 2.488 0.00 0.00 +0.000 C ATOM 33 C LIG 1 4.382 0.676 2.993 0.00 0.00 +0.009 C ATOM 34 C LIG 1 4.220 -1.730 3.661 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 3.918 -0.314 -0.018 0.00 0.00 +0.051 C BRANCH 35 36 ATOM 36 C LIG 1 5.292 -0.706 -0.612 0.00 0.00 +0.130 C BRANCH 36 37 ATOM 37 O LIG 1 5.103 -0.845 -2.027 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 4.968 0.046 -2.394 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 6.393 0.353 -0.313 0.00 0.00 +0.115 C BRANCH 39 40 ATOM 40 N LIG 1 7.760 0.138 -0.836 0.00 0.00 -0.300 NA BRANCH 40 42 ATOM 41 C LIG 1 7.502 1.663 -2.821 0.00 0.00 +0.020 C ATOM 42 C LIG 1 7.904 0.289 -2.293 0.00 0.00 +0.081 C ENDBRANCH 40 42 BRANCH 40 43 ATOM 43 C LIG 1 8.373 -1.131 -0.406 0.00 0.00 +0.081 C ATOM 44 C LIG 1 8.579 -1.227 1.101 0.00 0.00 +0.020 C ENDBRANCH 40 43 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 15