REMARK Name = BDB044815 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.637 0.249 -1.606 0.00 0.00 +0.159 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.776 0.306 -1.149 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.833 0.549 -2.129 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.518 0.209 -0.586 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.316 0.128 0.625 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.978 0.473 -0.328 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.276 1.986 -0.102 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 2.153 2.632 0.518 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 1.932 2.103 1.316 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.544 2.310 0.693 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 5.862 1.504 2.552 0.00 0.00 -0.315 N ATOM 12 H LIG 1 6.653 1.813 2.003 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 4.586 1.640 2.050 0.00 0.00 +0.216 C ATOM 14 O LIG 1 3.580 1.275 2.647 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 6.122 0.830 3.809 0.00 0.00 +0.107 C BRANCH 15 16 ATOM 16 C LIG 1 6.038 -0.706 3.696 0.00 0.00 +0.003 C ATOM 17 C LIG 1 7.073 -1.240 2.700 0.00 0.00 +0.009 C BRANCH 16 19 ATOM 18 C LIG 1 5.955 -2.827 5.135 0.00 0.00 +0.004 C ATOM 19 C LIG 1 6.218 -1.327 5.094 0.00 0.00 +0.001 C ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 20 ATOM 20 C LIG 1 4.141 -0.381 -0.881 0.00 0.00 +0.028 C BRANCH 20 21 ATOM 21 C LIG 1 4.434 -0.347 -2.397 0.00 0.00 -0.015 C ATOM 22 C LIG 1 4.808 1.032 -2.932 0.00 0.00 +0.007 C ATOM 23 C LIG 1 5.563 -1.337 -2.713 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 6 20 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.783 -0.403 -0.983 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -2.074 -0.000 -0.099 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 -1.958 -1.763 -1.129 0.00 0.00 +0.233 C ATOM 27 O LIG 1 -1.306 -2.448 -1.920 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.007 -2.388 -0.200 0.00 0.00 +0.167 C BRANCH 28 29 ATOM 29 N LIG 1 -3.507 -3.628 -0.874 0.00 0.00 -0.168 NA ATOM 30 H LIG 1 -2.745 -4.046 -1.421 0.00 0.00 +0.150 HD BRANCH 29 31 ATOM 31 S LIG 1 -4.799 -3.383 -1.911 0.00 0.00 +0.097 S ATOM 32 O LIG 1 -5.087 -4.636 -2.563 0.00 0.00 -0.141 OA ATOM 33 O LIG 1 -4.549 -2.174 -2.659 0.00 0.00 -0.141 OA BRANCH 31 34 ATOM 34 N LIG 1 -6.019 -3.070 -0.784 0.00 0.00 -0.173 NA ATOM 35 C LIG 1 -6.371 -4.216 0.085 0.00 0.00 +0.132 C ATOM 36 C LIG 1 -7.225 -2.452 -1.375 0.00 0.00 +0.132 C ENDBRANCH 31 34 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -2.326 -2.737 1.130 0.00 0.00 +0.065 C BRANCH 37 38 ATOM 38 C LIG 1 -3.282 -3.223 2.195 0.00 0.00 -0.045 A ATOM 39 C LIG 1 -3.254 -4.559 2.617 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -4.135 -5.011 3.600 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.056 -4.133 4.169 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -5.091 -2.801 3.760 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -4.206 -2.346 2.780 0.00 0.00 +0.004 A ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 44 ATOM 44 C LIG 1 -0.957 1.703 -1.973 0.00 0.00 +0.032 C BRANCH 44 45 ATOM 45 C LIG 1 -1.968 1.788 -3.123 0.00 0.00 +0.004 C BRANCH 45 46 ATOM 46 C LIG 1 -2.279 3.225 -3.549 0.00 0.00 +0.019 C BRANCH 46 47 ATOM 47 C LIG 1 -3.076 4.001 -2.503 0.00 0.00 +0.103 C BRANCH 47 48 ATOM 48 N LIG 1 -3.447 5.320 -3.006 0.00 0.00 -0.327 N ATOM 49 H LIG 1 -2.729 5.796 -3.535 0.00 0.00 +0.148 HD BRANCH 48 50 ATOM 50 C LIG 1 -4.350 6.177 -2.404 0.00 0.00 +0.130 C ATOM 51 S LIG 1 -5.246 5.832 -1.039 0.00 0.00 -0.019 S BRANCH 50 52 ATOM 52 N LIG 1 -4.400 7.367 -3.108 0.00 0.00 -0.330 N ATOM 53 H LIG 1 -4.109 7.296 -4.072 0.00 0.00 +0.147 HD ATOM 54 C LIG 1 -5.278 8.481 -2.804 0.00 0.00 +0.127 C ENDBRANCH 50 52 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 1 44 TORSDOF 25