REMARK Name = BDB004184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.464 0.427 0.212 0.00 0.00 +0.019 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.151 0.874 -0.429 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -0.141 0.594 -1.933 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 1.150 1.095 -2.581 0.00 0.00 +0.002 C BRANCH 4 5 ATOM 5 C LIG 1 1.254 0.647 -4.041 0.00 0.00 +0.019 C BRANCH 5 6 ATOM 6 C LIG 1 2.466 1.232 -4.766 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 N LIG 1 3.718 0.824 -4.167 0.00 0.00 -0.313 N ATOM 8 H LIG 1 4.017 -0.143 -4.242 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 4.438 1.639 -3.318 0.00 0.00 +0.251 C ATOM 10 O LIG 1 4.131 2.805 -3.083 0.00 0.00 -0.272 OA BRANCH 9 11 ATOM 11 C LIG 1 5.669 0.983 -2.694 0.00 0.00 +0.326 C BRANCH 11 12 ATOM 12 O LIG 1 5.674 -0.428 -2.925 0.00 0.00 -0.467 OA BRANCH 12 13 ATOM 13 C LIG 1 6.741 -1.060 -2.320 0.00 0.00 +0.216 A ATOM 14 N LIG 1 7.626 -0.340 -1.607 0.00 0.00 -0.208 NA ATOM 15 C LIG 1 8.655 -1.015 -1.036 0.00 0.00 +0.129 A ATOM 16 C LIG 1 8.828 -2.391 -1.165 0.00 0.00 +0.033 A ATOM 17 C LIG 1 7.891 -3.108 -1.904 0.00 0.00 +0.007 A ATOM 18 C LIG 1 6.829 -2.432 -2.495 0.00 0.00 +0.067 A BRANCH 15 19 ATOM 19 C LIG 1 9.628 -0.173 -0.261 0.00 0.00 +0.263 C ATOM 20 N LIG 1 10.307 -0.797 0.770 0.00 0.00 -0.299 N ATOM 21 H LIG 1 9.952 -1.675 1.139 0.00 0.00 +0.150 HD ATOM 22 O LIG 1 9.792 1.015 -0.522 0.00 0.00 -0.269 OA BRANCH 20 23 ATOM 23 C LIG 1 11.180 -0.041 1.671 0.00 0.00 +0.160 C ATOM 24 C LIG 1 11.349 -0.882 2.943 0.00 0.00 +0.240 C ATOM 25 O LIG 1 10.775 -1.968 3.078 0.00 0.00 -0.273 OA ATOM 26 N LIG 1 12.102 -0.387 3.983 0.00 0.00 -0.255 N ATOM 27 H LIG 1 11.999 -0.933 4.830 0.00 0.00 +0.158 HD ATOM 28 C LIG 1 12.655 0.851 4.213 0.00 0.00 +0.219 C ATOM 29 O LIG 1 12.842 1.223 5.371 0.00 0.00 -0.275 OA ATOM 30 C LIG 1 12.972 1.746 3.036 0.00 0.00 +0.096 C ATOM 31 C LIG 1 13.557 0.968 1.865 0.00 0.00 +0.011 C ATOM 32 C LIG 1 12.512 0.275 0.991 0.00 0.00 +0.032 C ENDBRANCH 20 23 ENDBRANCH 15 19 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.408 0.543 1.734 0.00 0.00 +0.104 C BRANCH 33 35 ATOM 34 C LIG 1 -3.674 0.984 2.609 0.00 0.00 +0.215 C ATOM 35 N LIG 1 -2.652 0.105 2.334 0.00 0.00 -0.315 N ATOM 36 H LIG 1 -2.917 -0.864 2.168 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 -3.588 2.200 2.474 0.00 0.00 -0.276 OA BRANCH 34 38 ATOM 38 C LIG 1 -4.955 0.325 3.073 0.00 0.00 +0.122 C BRANCH 38 47 ATOM 39 C LIG 1 -9.885 0.992 -3.277 0.00 0.00 +0.052 C ATOM 40 C LIG 1 -9.091 0.561 -2.085 0.00 0.00 -0.008 A ATOM 41 C LIG 1 -9.257 0.932 -0.762 0.00 0.00 -0.033 A ATOM 42 C LIG 1 -10.324 1.889 -0.311 0.00 0.00 +0.045 C ATOM 43 C LIG 1 -8.297 0.256 0.130 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -8.349 0.439 1.649 0.00 0.00 +0.118 C ATOM 45 N LIG 1 -7.253 -0.122 2.421 0.00 0.00 -0.296 NA ATOM 46 H LIG 1 -7.359 -1.128 2.539 0.00 0.00 +0.123 HD ATOM 47 C LIG 1 -5.930 0.208 1.895 0.00 0.00 +0.132 C ATOM 48 C LIG 1 -5.529 -0.872 0.941 0.00 0.00 +0.156 A ATOM 49 N LIG 1 -6.233 -1.153 -0.222 0.00 0.00 -0.275 N ATOM 50 C LIG 1 -5.487 -2.184 -0.799 0.00 0.00 +0.135 A ATOM 51 C LIG 1 -5.806 -2.940 -2.035 0.00 0.00 +0.088 C ATOM 52 N LIG 1 -4.457 -2.478 -0.029 0.00 0.00 -0.134 NA ATOM 53 N LIG 1 -4.498 -1.679 1.065 0.00 0.00 -0.132 NA ATOM 54 C LIG 1 -7.404 -0.492 -0.637 0.00 0.00 +0.093 A ATOM 55 S LIG 1 -7.790 -0.506 -2.285 0.00 0.00 -0.075 S BRANCH 44 56 ATOM 56 C LIG 1 -9.659 -0.187 2.126 0.00 0.00 -0.026 A ATOM 57 C LIG 1 -10.045 -1.496 1.775 0.00 0.00 +0.007 A ATOM 58 C LIG 1 -11.238 -2.044 2.254 0.00 0.00 +0.020 A ATOM 59 C LIG 1 -12.051 -1.297 3.102 0.00 0.00 +0.041 A ATOM 60 CL LIG 1 -13.521 -1.971 3.690 0.00 0.00 -0.084 Cl ATOM 61 C LIG 1 -11.679 -0.011 3.483 0.00 0.00 +0.020 A ATOM 62 C LIG 1 -10.486 0.537 3.004 0.00 0.00 +0.007 A ENDBRANCH 44 56 ENDBRANCH 38 47 ENDBRANCH 34 38 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 16