REMARK Name = BDB020899 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.857 -0.814 -0.861 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.736 -0.864 -0.036 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -0.661 -1.801 -0.361 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.676 -1.065 -0.522 0.00 0.00 +0.112 C ATOM 5 C LIG 1 0.842 0.091 0.504 0.00 0.00 +0.089 C ATOM 6 C LIG 1 -0.114 -0.096 1.689 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -1.568 -0.135 1.215 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -2.948 -1.539 -1.861 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 2.206 0.303 0.994 0.00 0.00 -0.295 N ATOM 10 H LIG 1 2.275 0.791 1.878 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.231 0.674 0.139 0.00 0.00 +0.307 C ATOM 12 N LIG 1 4.491 0.703 0.755 0.00 0.00 -0.255 N ATOM 13 C LIG 1 5.635 1.359 0.171 0.00 0.00 +0.041 A ATOM 14 C LIG 1 6.920 1.196 0.741 0.00 0.00 -0.026 A ATOM 15 C LIG 1 8.033 1.861 0.194 0.00 0.00 +0.005 A ATOM 16 C LIG 1 7.895 2.675 -0.925 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.639 2.845 -1.494 0.00 0.00 +0.002 A ATOM 18 C LIG 1 7.147 0.346 1.962 0.00 0.00 +0.038 C ATOM 19 C LIG 1 6.064 -0.701 2.090 0.00 0.00 +0.024 C ATOM 20 C LIG 1 5.524 2.203 -0.946 0.00 0.00 +0.024 A ATOM 21 C LIG 1 4.709 -0.022 2.018 0.00 0.00 +0.115 C ATOM 22 O LIG 1 3.002 0.886 -1.051 0.00 0.00 -0.252 OA ENDBRANCH 5 9 BRANCH 4 23 ATOM 23 C LIG 1 1.791 -2.099 -0.450 0.00 0.00 +0.220 C ATOM 24 N LIG 1 2.749 -1.939 -1.425 0.00 0.00 -0.310 N ATOM 25 H LIG 1 2.797 -1.024 -1.870 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.839 -2.974 0.412 0.00 0.00 -0.275 OA BRANCH 24 27 ATOM 27 C LIG 1 3.960 -2.724 -1.454 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 4.345 -2.906 -2.887 0.00 0.00 +0.007 A ATOM 29 S LIG 1 4.085 -4.412 -3.662 0.00 0.00 -0.100 S ATOM 30 C LIG 1 4.685 -3.832 -5.154 0.00 0.00 +0.045 A ATOM 31 C LIG 1 5.067 -2.510 -5.079 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.875 -1.977 -3.768 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 33 ATOM 33 C LIG 1 -4.035 0.150 -0.548 0.00 0.00 +0.143 C BRANCH 33 34 ATOM 34 N LIG 1 -3.601 1.600 -0.619 0.00 0.00 -0.292 NA ATOM 35 C LIG 1 -4.580 2.482 0.013 0.00 0.00 +0.106 C BRANCH 34 36 ATOM 36 C LIG 1 -3.269 2.002 -2.032 0.00 0.00 +0.057 C ATOM 37 C LIG 1 -3.530 3.481 -2.442 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -2.366 4.396 -2.077 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -1.097 4.015 -2.842 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -1.119 2.570 -3.341 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -1.783 1.646 -2.324 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -4.779 -0.287 0.743 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -5.125 -1.782 0.777 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 -6.008 -2.160 1.978 0.00 0.00 +0.015 C BRANCH 44 45 ATOM 45 C LIG 1 -5.241 -2.109 3.309 0.00 0.00 +0.084 C BRANCH 45 47 ATOM 46 C LIG 1 -7.122 -1.636 4.784 0.00 0.00 +0.104 C ATOM 47 N LIG 1 -6.035 -2.567 4.464 0.00 0.00 -0.308 NA ATOM 48 C LIG 1 -5.162 -2.740 5.629 0.00 0.00 +0.104 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 1 33 TORSDOF 12