REMARK Name = BDB019351 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.265 -0.855 -0.140 0.00 0.00 +0.237 C ATOM 2 N LIG 1 0.275 -2.014 0.607 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.164 -3.326 -0.061 0.00 0.00 +0.164 C ATOM 4 C LIG 1 0.784 -4.333 0.923 0.00 0.00 +0.065 C ATOM 5 C LIG 1 1.644 -3.462 1.829 0.00 0.00 +0.134 C ATOM 6 C LIG 1 0.796 -2.198 1.958 0.00 0.00 +0.140 C ATOM 7 O LIG 1 0.016 -0.887 -1.354 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -1.322 -3.616 -0.356 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -1.805 -2.919 -1.446 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -1.211 -2.161 -1.784 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -2.025 -4.345 0.340 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.219 -2.789 -1.694 0.00 0.00 +0.139 C BRANCH 12 13 ATOM 13 C LIG 1 -3.745 -1.527 -1.056 0.00 0.00 -0.030 A ATOM 14 C LIG 1 -3.690 -0.306 -1.741 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.143 0.868 -1.134 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -4.648 0.846 0.172 0.00 0.00 -0.010 A ATOM 17 C LIG 1 -4.691 -0.372 0.862 0.00 0.00 +0.009 A ATOM 18 C LIG 1 -4.240 -1.546 0.255 0.00 0.00 +0.006 A BRANCH 16 19 ATOM 19 C LIG 1 -5.125 2.078 0.794 0.00 0.00 +0.042 A ATOM 20 C LIG 1 -6.176 2.913 0.439 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -7.131 2.717 -0.685 0.00 0.00 +0.067 C ATOM 22 N LIG 1 -6.333 4.032 1.245 0.00 0.00 -0.252 NA ATOM 23 C LIG 1 -5.417 4.031 2.186 0.00 0.00 +0.156 A ATOM 24 S LIG 1 -4.330 2.710 2.181 0.00 0.00 -0.075 S ENDBRANCH 16 19 ENDBRANCH 12 13 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 5 25 ATOM 25 O LIG 1 2.886 -3.201 1.172 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 3.125 -2.259 1.309 0.00 0.00 +0.210 HD ENDBRANCH 5 25 BRANCH 1 27 ATOM 27 C LIG 1 0.617 0.484 0.534 0.00 0.00 +0.169 C BRANCH 27 28 ATOM 28 N LIG 1 1.840 0.960 -0.118 0.00 0.00 -0.303 N ATOM 29 H LIG 1 1.733 1.358 -1.045 0.00 0.00 +0.149 HD ATOM 30 C LIG 1 3.071 0.434 0.209 0.00 0.00 +0.214 C ATOM 31 O LIG 1 3.236 -0.362 1.128 0.00 0.00 -0.276 OA BRANCH 30 32 ATOM 32 C LIG 1 4.185 0.936 -0.692 0.00 0.00 +0.096 C BRANCH 32 33 ATOM 33 C LIG 1 5.540 0.330 -0.321 0.00 0.00 +0.012 C BRANCH 33 34 ATOM 34 C LIG 1 6.726 0.792 -1.189 0.00 0.00 -0.017 C ATOM 35 C LIG 1 6.985 2.294 -1.066 0.00 0.00 +0.007 C ATOM 36 C LIG 1 6.562 0.398 -2.657 0.00 0.00 +0.007 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -0.569 1.439 0.330 0.00 0.00 +0.100 C BRANCH 37 39 ATOM 38 C LIG 1 -0.161 2.778 2.739 0.00 0.00 +0.084 C ATOM 39 S LIG 1 -0.296 3.137 0.970 0.00 0.00 -0.162 S ENDBRANCH 37 39 ENDBRANCH 27 37 ENDBRANCH 1 27 TORSDOF 12