REMARK Name = BDB064145 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.432 -1.351 1.323 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.860 -1.623 1.193 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.700 -0.657 0.683 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.262 0.474 0.452 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.204 -2.904 1.791 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.865 -3.555 2.146 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.061 -2.359 2.354 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.371 -0.777 -0.233 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.409 0.099 0.274 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.272 -1.582 -0.027 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -0.069 -2.464 -0.815 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.052 -0.807 -1.507 0.00 0.00 +0.139 C BRANCH 12 15 ATOM 13 C LIG 1 2.179 2.130 -2.187 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.393 1.361 -1.737 0.00 0.00 -0.045 A ATOM 15 C LIG 1 3.336 -0.014 -1.437 0.00 0.00 -0.027 A ATOM 16 C LIG 1 4.506 -0.671 -1.006 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.734 0.003 -0.891 0.00 0.00 -0.042 A ATOM 18 C LIG 1 6.950 -0.756 -0.424 0.00 0.00 +0.044 C ATOM 19 C LIG 1 5.792 1.370 -1.215 0.00 0.00 -0.006 A ATOM 20 C LIG 1 4.623 2.034 -1.629 0.00 0.00 +0.013 A BRANCH 19 21 ATOM 21 C LIG 1 7.030 2.140 -1.107 0.00 0.00 +0.042 A ATOM 22 C LIG 1 7.538 2.868 -0.040 0.00 0.00 +0.053 A ATOM 23 C LIG 1 6.910 3.042 1.294 0.00 0.00 +0.067 C ATOM 24 N LIG 1 8.756 3.488 -0.284 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 9.137 3.242 -1.518 0.00 0.00 +0.156 A ATOM 26 S LIG 1 8.089 2.261 -2.453 0.00 0.00 -0.075 S ENDBRANCH 19 21 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.960 -4.327 3.329 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -0.097 -4.753 3.465 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -4.190 -1.024 0.440 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -4.528 -1.448 -1.036 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -3.783 -0.638 -2.114 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -6.047 -1.381 -1.301 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.108 -2.924 -1.246 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -5.030 -0.004 1.091 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -5.234 -0.174 2.067 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -5.289 1.263 0.626 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -5.028 1.696 -0.484 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -5.959 2.155 1.625 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -5.421 3.568 1.808 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -5.183 2.547 2.878 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -7.385 1.978 1.736 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -8.529 1.832 1.862 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10