REMARK Name = BDB006755 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.189 0.546 -2.029 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -3.570 -0.236 -0.756 0.00 0.00 +0.074 C ATOM 3 C LIG 1 -4.870 0.455 -0.209 0.00 0.00 +0.109 C ATOM 4 C LIG 1 -4.625 1.932 -0.683 0.00 0.00 +0.080 C ATOM 5 N LIG 1 -4.035 1.760 -2.042 0.00 0.00 -0.300 NA ATOM 6 H LIG 1 -3.442 2.571 -2.264 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -3.587 -1.753 -0.904 0.00 0.00 -0.004 A ATOM 8 C LIG 1 -2.968 -2.548 0.075 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -2.380 -1.951 1.124 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -2.939 -3.940 -0.028 0.00 0.00 +0.076 A ATOM 11 CL LIG 1 -2.152 -4.892 1.171 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 -3.541 -4.568 -1.115 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -4.168 -3.799 -2.094 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -4.189 -2.404 -1.993 0.00 0.00 +0.007 A ENDBRANCH 2 7 BRANCH 3 15 ATOM 15 C LIG 1 -4.939 0.212 1.313 0.00 0.00 +0.010 A ATOM 16 C LIG 1 -4.006 0.791 2.192 0.00 0.00 +0.130 A ATOM 17 F LIG 1 -3.030 1.576 1.718 0.00 0.00 -0.205 F ATOM 18 C LIG 1 -4.025 0.559 3.566 0.00 0.00 +0.058 A ATOM 19 C LIG 1 -4.986 -0.286 4.101 0.00 0.00 +0.044 A ATOM 20 CL LIG 1 -5.021 -0.585 5.793 0.00 0.00 -0.083 Cl ATOM 21 C LIG 1 -5.915 -0.900 3.268 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -5.888 -0.661 1.888 0.00 0.00 +0.009 A ENDBRANCH 3 15 BRANCH 1 25 ATOM 23 N LIG 1 -0.853 -0.157 -2.042 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -1.266 -1.083 -2.109 0.00 0.00 +0.155 HD ATOM 25 C LIG 1 -1.691 0.940 -2.018 0.00 0.00 +0.235 C ATOM 26 O LIG 1 -1.345 2.119 -1.989 0.00 0.00 -0.274 OA BRANCH 23 28 ATOM 27 C LIG 1 1.148 -1.473 -1.889 0.00 0.00 +0.142 A ATOM 28 C LIG 1 0.553 -0.192 -1.935 0.00 0.00 +0.076 A ATOM 29 C LIG 1 1.354 0.945 -1.856 0.00 0.00 +0.028 A ATOM 30 C LIG 1 2.741 0.818 -1.735 0.00 0.00 +0.017 A ATOM 31 C LIG 1 3.338 -0.448 -1.689 0.00 0.00 +0.063 A ATOM 32 C LIG 1 2.536 -1.596 -1.770 0.00 0.00 +0.062 A BRANCH 27 34 ATOM 33 C LIG 1 0.793 -3.831 -1.737 0.00 0.00 +0.277 C ATOM 34 O LIG 1 0.267 -2.529 -1.969 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 31 35 ATOM 35 C LIG 1 4.819 -0.517 -1.558 0.00 0.00 +0.342 C ATOM 36 O LIG 1 5.542 0.467 -1.571 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 5.223 -1.802 -1.416 0.00 0.00 -0.421 OA BRANCH 37 38 ATOM 38 C LIG 1 6.646 -1.965 -1.274 0.00 0.00 +0.369 C ATOM 39 C LIG 1 6.911 -3.466 -1.312 0.00 0.00 +0.100 C BRANCH 38 40 ATOM 40 O LIG 1 7.079 -1.439 -0.015 0.00 0.00 -0.411 OA BRANCH 40 41 ATOM 41 C LIG 1 8.386 -1.080 0.030 0.00 0.00 +0.406 C ATOM 42 N LIG 1 8.715 -0.405 1.199 0.00 0.00 -0.264 N ATOM 43 C LIG 1 7.706 0.061 2.158 0.00 0.00 +0.133 C ATOM 44 C LIG 1 7.905 1.518 2.518 0.00 0.00 +0.185 C ATOM 45 S LIG 1 9.456 1.729 3.365 0.00 0.00 -0.028 S ATOM 46 O LIG 1 9.220 1.516 4.781 0.00 0.00 -0.174 OA ATOM 47 O LIG 1 10.053 2.963 2.892 0.00 0.00 -0.174 OA ATOM 48 C LIG 1 10.458 0.381 2.783 0.00 0.00 +0.185 C ATOM 49 C LIG 1 10.095 0.053 1.352 0.00 0.00 +0.133 C ATOM 50 O LIG 1 9.195 -1.327 -0.856 0.00 0.00 -0.226 OA ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 23 28 ENDBRANCH 1 25 BRANCH 3 51 ATOM 51 C LIG 1 -6.073 -0.067 -0.920 0.00 0.00 +0.076 C ATOM 52 N LIG 1 -7.011 -0.499 -1.452 0.00 0.00 -0.196 NA ENDBRANCH 3 51 BRANCH 4 53 ATOM 53 C LIG 1 -5.816 2.909 -0.869 0.00 0.00 +0.026 C BRANCH 53 54 ATOM 54 C LIG 1 -6.455 3.628 0.352 0.00 0.00 -0.036 C ATOM 55 C LIG 1 -7.299 2.690 1.222 0.00 0.00 +0.010 C ATOM 56 C LIG 1 -7.408 4.715 -0.203 0.00 0.00 +0.010 C ATOM 57 C LIG 1 -5.394 4.326 1.216 0.00 0.00 +0.010 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 13