REMARK Name = BDB019381 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.341 -3.218 1.063 0.00 0.00 +0.164 C ATOM 2 N LIG 1 0.099 -1.814 1.039 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.836 -1.294 -0.003 0.00 0.00 +0.242 C ATOM 4 O LIG 1 1.021 -1.964 -1.029 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -0.130 -1.184 2.332 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.955 -2.195 3.132 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.494 -3.528 2.550 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 -1.603 -3.027 -1.032 0.00 0.00 -0.310 N ATOM 9 H LIG 1 -0.743 -2.594 -1.363 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -1.666 -3.406 0.290 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -2.671 -3.905 0.792 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 -2.767 -2.995 -1.879 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 -5.014 0.653 -1.264 0.00 0.00 -0.010 A ATOM 14 C LIG 1 -5.408 -0.539 -0.647 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -4.681 -1.715 -0.849 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -3.552 -1.723 -1.679 0.00 0.00 -0.030 A ATOM 17 C LIG 1 -3.149 -0.526 -2.284 0.00 0.00 +0.006 A ATOM 18 C LIG 1 -3.874 0.652 -2.078 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 -4.097 3.376 0.221 0.00 0.00 +0.067 C ATOM 20 C LIG 1 -5.399 3.071 -0.430 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -5.767 1.886 -1.052 0.00 0.00 +0.042 A ATOM 22 S LIG 1 -7.378 2.019 -1.640 0.00 0.00 -0.075 S ATOM 23 C LIG 1 -7.450 3.619 -1.037 0.00 0.00 +0.156 A ATOM 24 N LIG 1 -6.371 4.062 -0.433 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.681 -2.146 4.521 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.039 -1.310 4.866 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 1.408 0.142 0.127 0.00 0.00 +0.196 C BRANCH 27 28 ATOM 28 C LIG 1 0.677 1.057 -0.825 0.00 0.00 +0.019 A ATOM 29 S LIG 1 -0.134 2.442 -0.210 0.00 0.00 -0.099 S ATOM 30 C LIG 1 -0.611 2.942 -1.772 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -0.185 2.070 -2.748 0.00 0.00 +0.008 A ATOM 32 C LIG 1 0.553 0.981 -2.202 0.00 0.00 +0.013 A ENDBRANCH 27 28 BRANCH 27 33 ATOM 33 N LIG 1 2.808 0.107 -0.271 0.00 0.00 -0.300 N ATOM 34 H LIG 1 2.996 -0.129 -1.237 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 3.768 -0.226 0.658 0.00 0.00 +0.214 C ATOM 36 O LIG 1 3.512 -0.388 1.846 0.00 0.00 -0.276 OA BRANCH 35 37 ATOM 37 C LIG 1 5.146 -0.408 0.049 0.00 0.00 +0.096 C BRANCH 37 38 ATOM 38 C LIG 1 6.287 -0.396 1.070 0.00 0.00 +0.012 C BRANCH 38 39 ATOM 39 C LIG 1 6.840 0.992 1.460 0.00 0.00 -0.017 C ATOM 40 C LIG 1 7.512 1.702 0.282 0.00 0.00 +0.007 C ATOM 41 C LIG 1 5.795 1.902 2.103 0.00 0.00 +0.007 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 27 33 ENDBRANCH 3 27 TORSDOF 11