REMARK Name = BDB020317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.767 1.687 -0.597 0.00 0.00 +0.233 C ATOM 2 N LIG 1 1.090 1.846 0.754 0.00 0.00 -0.286 N ATOM 3 C LIG 1 2.509 2.075 1.098 0.00 0.00 +0.179 C ATOM 4 C LIG 1 3.336 0.785 1.054 0.00 0.00 +0.143 C ATOM 5 N LIG 1 2.698 -0.294 1.839 0.00 0.00 -0.263 N ATOM 6 C LIG 1 3.417 -1.451 2.139 0.00 0.00 +0.408 C ATOM 7 O LIG 1 2.879 -2.506 2.460 0.00 0.00 -0.226 OA ATOM 8 C LIG 1 1.250 -0.454 1.674 0.00 0.00 +0.130 C ATOM 9 C LIG 1 0.480 0.885 1.678 0.00 0.00 +0.127 C ATOM 10 O LIG 1 1.616 1.407 -1.447 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 3.146 3.278 0.371 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.668 3.015 -0.873 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.250 2.223 -1.367 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.106 4.415 0.841 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 4.152 4.093 -1.702 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.619 3.518 -3.000 0.00 0.00 +0.007 A ATOM 17 S LIG 1 3.728 3.811 -4.434 0.00 0.00 -0.100 S ATOM 18 C LIG 1 4.816 2.882 -5.374 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.836 2.353 -4.614 0.00 0.00 +0.008 A ATOM 20 C LIG 1 5.723 2.722 -3.241 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 3 11 BRANCH 6 21 ATOM 21 O LIG 1 4.791 -1.266 2.024 0.00 0.00 -0.410 OA BRANCH 21 22 ATOM 22 C LIG 1 5.512 -2.463 2.100 0.00 0.00 +0.152 A ATOM 23 C LIG 1 5.695 -3.261 0.961 0.00 0.00 +0.088 A ATOM 24 CL LIG 1 5.041 -2.740 -0.556 0.00 0.00 -0.079 Cl ATOM 25 C LIG 1 6.436 -4.450 1.062 0.00 0.00 -0.012 A ATOM 26 C LIG 1 7.012 -4.780 2.304 0.00 0.00 +0.006 A ATOM 27 C LIG 1 6.838 -3.964 3.423 0.00 0.00 +0.004 A ATOM 28 C LIG 1 6.089 -2.798 3.325 0.00 0.00 +0.048 A BRANCH 25 29 ATOM 29 C LIG 1 6.665 -5.375 -0.104 0.00 0.00 +0.114 C BRANCH 29 30 ATOM 30 N LIG 1 7.919 -5.069 -0.783 0.00 0.00 -0.326 NA ATOM 31 H LIG 1 7.841 -4.139 -1.196 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 8.036 -5.714 -1.561 0.00 0.00 +0.119 HD ENDBRANCH 29 30 ENDBRANCH 25 29 ENDBRANCH 21 22 ENDBRANCH 6 21 BRANCH 1 33 ATOM 33 C LIG 1 -0.699 2.031 -0.991 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -1.002 1.432 -2.312 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -0.114 1.313 -2.809 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -1.741 0.166 -2.315 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -1.015 -0.974 -1.594 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -1.817 -2.277 -1.637 0.00 0.00 +0.010 C ATOM 39 C LIG 1 -3.269 -2.123 -1.113 0.00 0.00 -0.015 C ATOM 40 C LIG 1 -4.049 -3.442 -1.266 0.00 0.00 +0.091 C ATOM 41 N LIG 1 -3.570 -4.198 -0.117 0.00 0.00 -0.298 NA ATOM 42 C LIG 1 -3.608 -3.290 1.022 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -3.292 -1.916 0.420 0.00 0.00 +0.023 C ATOM 44 C LIG 1 -3.963 -0.980 -1.875 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -3.183 0.336 -1.806 0.00 0.00 +0.019 C BRANCH 41 46 ATOM 46 C LIG 1 -4.168 -5.514 0.089 0.00 0.00 +0.119 C BRANCH 46 47 ATOM 47 C LIG 1 -5.654 -5.565 0.384 0.00 0.00 -0.033 A ATOM 48 C LIG 1 -6.124 -5.507 1.706 0.00 0.00 +0.005 A ATOM 49 C LIG 1 -7.491 -5.570 1.980 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -8.407 -5.693 0.938 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -7.955 -5.755 -0.381 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -6.585 -5.693 -0.656 0.00 0.00 +0.005 A ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 53 ATOM 53 C LIG 1 -0.830 3.559 -1.157 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 -0.937 4.315 0.172 0.00 0.00 +0.003 C BRANCH 54 55 ATOM 55 C LIG 1 -1.187 5.809 -0.065 0.00 0.00 +0.017 C BRANCH 55 56 ATOM 56 C LIG 1 -1.230 6.624 1.230 0.00 0.00 +0.105 C BRANCH 56 57 ATOM 57 N LIG 1 -2.422 6.256 2.009 0.00 0.00 -0.195 NA ATOM 58 H LIG 1 -2.412 5.330 2.437 0.00 0.00 +0.148 HD BRANCH 57 60 ATOM 59 C LIG 1 -4.102 8.342 1.960 0.00 0.00 +0.214 C ATOM 60 S LIG 1 -3.069 7.396 3.059 0.00 0.00 +0.027 S ATOM 61 O LIG 1 -3.923 6.654 3.960 0.00 0.00 -0.158 OA ATOM 62 O LIG 1 -1.993 8.229 3.541 0.00 0.00 -0.158 OA ENDBRANCH 57 60 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 33 53 ENDBRANCH 1 33 TORSDOF 18