REMARK Name = BDB043184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.196 2.054 2.481 0.00 0.00 +0.159 C ATOM 2 C LIG 1 -0.539 3.397 1.798 0.00 0.00 +0.234 C ATOM 3 O LIG 1 0.295 4.313 1.798 0.00 0.00 -0.274 OA ATOM 4 N LIG 1 -1.741 3.649 1.214 0.00 0.00 -0.308 N ATOM 5 H LIG 1 -1.756 4.586 0.823 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -2.862 2.782 0.785 0.00 0.00 +0.113 C ATOM 7 C LIG 1 -3.629 2.152 1.976 0.00 0.00 +0.243 C ATOM 8 C LIG 1 -3.935 0.655 1.913 0.00 0.00 +0.338 C ATOM 9 O LIG 1 -5.048 0.196 2.142 0.00 0.00 -0.248 OA ATOM 10 O LIG 1 -2.801 -0.054 1.728 0.00 0.00 -0.455 OA ATOM 11 C LIG 1 -2.817 -1.449 2.094 0.00 0.00 +0.228 C ATOM 12 C LIG 1 -1.717 -1.657 3.158 0.00 0.00 +0.278 C ATOM 13 O LIG 1 -1.486 -0.427 3.875 0.00 0.00 -0.461 OA ATOM 14 C LIG 1 -0.282 -0.385 4.503 0.00 0.00 +0.307 C ATOM 15 O LIG 1 0.385 -1.370 4.793 0.00 0.00 -0.251 OA ATOM 16 C LIG 1 0.136 1.024 4.856 0.00 0.00 +0.123 C ATOM 17 C LIG 1 -0.431 2.162 3.999 0.00 0.00 +0.043 C ENDROOT BRANCH 1 19 ATOM 18 C LIG 1 1.712 0.664 1.673 0.00 0.00 +0.234 C ATOM 19 N LIG 1 1.221 1.843 2.187 0.00 0.00 -0.302 N ATOM 20 H LIG 1 1.790 2.687 2.154 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.022 -0.350 1.563 0.00 0.00 -0.274 OA BRANCH 18 22 ATOM 22 C LIG 1 3.179 0.735 1.209 0.00 0.00 +0.166 C BRANCH 22 24 ATOM 23 C LIG 1 5.080 -0.808 0.968 0.00 0.00 +0.401 C ATOM 24 N LIG 1 3.752 -0.601 1.167 0.00 0.00 -0.269 N ATOM 25 H LIG 1 3.141 -1.381 0.950 0.00 0.00 +0.153 HD ATOM 26 O LIG 1 5.927 0.071 1.001 0.00 0.00 -0.226 OA BRANCH 23 27 ATOM 27 O LIG 1 5.285 -2.115 0.692 0.00 0.00 -0.445 OA BRANCH 27 29 ATOM 28 C LIG 1 7.071 -1.947 -0.993 0.00 0.00 +0.055 C ATOM 29 C LIG 1 6.596 -2.599 0.313 0.00 0.00 +0.107 C ATOM 30 C LIG 1 6.401 -4.101 0.064 0.00 0.00 +0.055 C ATOM 31 C LIG 1 7.610 -2.415 1.445 0.00 0.00 +0.055 C ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 22 24 BRANCH 22 32 ATOM 32 C LIG 1 3.285 1.500 -0.130 0.00 0.00 +0.067 C BRANCH 32 33 ATOM 33 C LIG 1 3.031 0.669 -1.371 0.00 0.00 -0.045 A ATOM 34 C LIG 1 1.755 0.172 -1.671 0.00 0.00 +0.004 A ATOM 35 C LIG 1 1.552 -0.626 -2.798 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.616 -0.930 -3.643 0.00 0.00 +0.000 A ATOM 37 C LIG 1 3.888 -0.437 -3.361 0.00 0.00 +0.000 A ATOM 38 C LIG 1 4.094 0.361 -2.235 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 22 32 ENDBRANCH 18 22 ENDBRANCH 1 19 BRANCH 7 39 ATOM 39 O LIG 1 -4.833 2.908 2.212 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -5.574 2.266 2.227 0.00 0.00 +0.211 HD ENDBRANCH 7 39 BRANCH 6 41 ATOM 41 C LIG 1 -2.453 1.840 -0.365 0.00 0.00 +0.029 C BRANCH 41 42 ATOM 42 C LIG 1 -1.936 2.534 -1.651 0.00 0.00 -0.009 C ATOM 43 C LIG 1 -2.914 3.597 -2.188 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -2.744 3.817 -3.688 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.061 2.547 -4.478 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -2.740 1.264 -3.712 0.00 0.00 +0.000 C ATOM 47 C LIG 1 -1.601 1.468 -2.721 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 6 41 BRANCH 11 48 ATOM 48 C LIG 1 -2.508 -2.306 0.845 0.00 0.00 +0.132 C BRANCH 48 49 ATOM 49 N LIG 1 -3.417 -2.097 -0.301 0.00 0.00 -0.294 NA ATOM 50 C LIG 1 -4.797 -2.549 -0.009 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -5.551 -2.963 -1.281 0.00 0.00 +0.175 C ATOM 52 O LIG 1 -4.950 -4.086 -1.940 0.00 0.00 -0.377 OA ATOM 53 C LIG 1 -3.529 -4.140 -1.777 0.00 0.00 +0.175 C ATOM 54 C LIG 1 -2.902 -2.761 -1.521 0.00 0.00 +0.112 C ENDBRANCH 48 49 ENDBRANCH 11 48 TORSDOF 12