REMARK Name = BDB004166 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.566 1.641 0.028 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.105 2.943 0.633 0.00 0.00 +0.002 C BRANCH 2 3 ATOM 3 C LIG 1 -3.618 3.147 0.516 0.00 0.00 +0.019 C BRANCH 3 4 ATOM 4 C LIG 1 -4.439 2.403 1.565 0.00 0.00 +0.104 C BRANCH 4 6 ATOM 5 C LIG 1 -6.658 2.650 2.606 0.00 0.00 +0.215 C ATOM 6 N LIG 1 -5.824 2.821 1.520 0.00 0.00 -0.315 N ATOM 7 H LIG 1 -6.292 2.827 0.619 0.00 0.00 +0.149 HD ATOM 8 O LIG 1 -6.283 2.241 3.699 0.00 0.00 -0.276 OA BRANCH 5 9 ATOM 9 C LIG 1 -8.101 2.990 2.319 0.00 0.00 +0.130 C BRANCH 9 17 ATOM 10 C LIG 1 -11.104 -4.170 1.277 0.00 0.00 +0.052 C ATOM 11 C LIG 1 -10.761 -2.725 1.099 0.00 0.00 -0.008 A ATOM 12 C LIG 1 -9.559 -2.169 0.682 0.00 0.00 -0.029 A ATOM 13 C LIG 1 -8.341 -2.984 0.360 0.00 0.00 +0.045 C ATOM 14 C LIG 1 -9.642 -0.715 0.600 0.00 0.00 +0.035 A ATOM 15 C LIG 1 -8.623 0.187 0.035 0.00 0.00 +0.076 C ATOM 16 N LIG 1 -8.275 1.310 0.566 0.00 0.00 -0.271 NA ATOM 17 C LIG 1 -8.852 1.745 1.845 0.00 0.00 +0.183 C ATOM 18 C LIG 1 -10.309 2.037 1.673 0.00 0.00 +0.163 A ATOM 19 N LIG 1 -11.223 1.042 1.369 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -12.454 1.682 1.451 0.00 0.00 +0.135 A ATOM 21 C LIG 1 -13.780 1.086 1.167 0.00 0.00 +0.088 C ATOM 22 N LIG 1 -12.269 2.955 1.740 0.00 0.00 -0.134 NA ATOM 23 N LIG 1 -10.931 3.179 1.874 0.00 0.00 -0.132 NA ATOM 24 C LIG 1 -10.861 -0.283 1.101 0.00 0.00 +0.097 A ATOM 25 S LIG 1 -11.930 -1.538 1.455 0.00 0.00 -0.075 S BRANCH 15 26 ATOM 26 C LIG 1 -7.981 -0.195 -1.258 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.618 0.075 -1.446 0.00 0.00 +0.011 A ATOM 28 C LIG 1 -5.997 -0.261 -2.651 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.740 -0.855 -3.670 0.00 0.00 +0.041 A ATOM 30 CL LIG 1 -5.975 -1.270 -5.154 0.00 0.00 -0.084 Cl ATOM 31 C LIG 1 -8.101 -1.114 -3.497 0.00 0.00 +0.020 A ATOM 32 C LIG 1 -8.726 -0.780 -2.292 0.00 0.00 +0.011 A ENDBRANCH 15 26 ENDBRANCH 9 17 ENDBRANCH 5 9 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 33 ATOM 33 C LIG 1 -1.612 0.445 0.980 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 -1.003 -0.828 0.380 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 0.491 -0.765 0.045 0.00 0.00 +0.019 C BRANCH 35 36 ATOM 36 C LIG 1 1.372 -0.466 1.259 0.00 0.00 +0.104 C BRANCH 36 37 ATOM 37 N LIG 1 2.783 -0.522 0.927 0.00 0.00 -0.311 N ATOM 38 H LIG 1 3.308 0.341 0.964 0.00 0.00 +0.149 HD ATOM 39 C LIG 1 3.454 -1.726 0.851 0.00 0.00 +0.244 C ATOM 40 O LIG 1 2.913 -2.813 1.017 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 4.919 -1.656 0.589 0.00 0.00 +0.038 A ATOM 42 C LIG 1 5.486 -0.601 -0.144 0.00 0.00 +0.030 A ATOM 43 C LIG 1 6.878 -0.610 -0.347 0.00 0.00 +0.041 A ATOM 44 C LIG 1 7.695 -1.625 0.145 0.00 0.00 +0.080 A ATOM 45 N LIG 1 9.041 -1.487 -0.131 0.00 0.00 -0.225 NA ATOM 46 C LIG 1 9.275 -0.401 -0.834 0.00 0.00 +0.162 A ATOM 47 C LIG 1 7.105 -2.683 0.864 0.00 0.00 +0.029 A ATOM 48 S LIG 1 7.859 0.527 -1.185 0.00 0.00 -0.052 S ATOM 49 C LIG 1 5.722 -2.692 1.075 0.00 0.00 +0.015 A BRANCH 46 50 ATOM 50 N LIG 1 10.524 -0.031 -1.220 0.00 0.00 -0.309 N ATOM 51 C LIG 1 11.648 -0.931 -0.998 0.00 0.00 +0.123 C ATOM 52 C LIG 1 12.866 -0.140 -1.516 0.00 0.00 +0.064 C ATOM 53 C LIG 1 13.910 -1.151 -1.980 0.00 0.00 +0.227 C ATOM 54 O LIG 1 13.933 -1.615 -3.118 0.00 0.00 -0.275 OA ATOM 55 N LIG 1 14.757 -1.652 -1.032 0.00 0.00 -0.256 N ATOM 56 H LIG 1 15.104 -2.522 -1.430 0.00 0.00 +0.157 HD ATOM 57 C LIG 1 15.915 -0.956 -0.828 0.00 0.00 +0.219 C ATOM 58 O LIG 1 16.994 -1.465 -1.127 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 15.837 0.390 -0.145 0.00 0.00 +0.096 C ATOM 60 C LIG 1 14.793 1.347 -0.702 0.00 0.00 +0.010 C ATOM 61 C LIG 1 13.375 0.846 -0.442 0.00 0.00 +0.018 C ATOM 62 C LIG 1 12.237 0.616 -2.707 0.00 0.00 +0.036 C ATOM 63 C LIG 1 10.806 0.940 -2.262 0.00 0.00 +0.108 C ENDBRANCH 46 50 ENDBRANCH 39 41 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 14