REMARK Name = BDB048795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.388 -4.069 -0.646 0.00 0.00 +0.053 C ATOM 2 C LIG 1 0.646 -3.131 -0.134 0.00 0.00 +0.010 A ATOM 3 C LIG 1 0.709 -2.442 1.064 0.00 0.00 +0.055 A ATOM 4 N LIG 1 1.824 -1.630 1.206 0.00 0.00 -0.244 NA ATOM 5 C LIG 1 2.596 -1.687 0.136 0.00 0.00 +0.109 A ATOM 6 S LIG 1 2.007 -2.737 -1.096 0.00 0.00 -0.072 S ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 3.859 -0.931 -0.006 0.00 0.00 +0.007 A ATOM 8 C LIG 1 4.324 -0.179 1.085 0.00 0.00 +0.011 A ATOM 9 C LIG 1 5.513 0.559 1.011 0.00 0.00 +0.009 A ATOM 10 C LIG 1 6.282 0.572 -0.160 0.00 0.00 -0.018 A ATOM 11 C LIG 1 5.820 -0.177 -1.252 0.00 0.00 +0.009 A ATOM 12 C LIG 1 4.630 -0.915 -1.178 0.00 0.00 +0.011 A BRANCH 10 13 ATOM 13 C LIG 1 7.531 1.346 -0.242 0.00 0.00 -0.018 A ATOM 14 C LIG 1 8.735 0.740 -0.639 0.00 0.00 +0.008 A ATOM 15 C LIG 1 9.921 1.474 -0.716 0.00 0.00 +0.001 A ATOM 16 C LIG 1 9.924 2.830 -0.399 0.00 0.00 +0.000 A ATOM 17 C LIG 1 8.742 3.451 -0.004 0.00 0.00 +0.001 A ATOM 18 C LIG 1 7.557 2.715 0.074 0.00 0.00 +0.008 A ENDBRANCH 10 13 ENDBRANCH 5 7 BRANCH 3 19 ATOM 19 C LIG 1 -0.275 -2.474 2.193 0.00 0.00 +0.097 C BRANCH 19 20 ATOM 20 C LIG 1 -1.432 -1.498 1.983 0.00 0.00 +0.235 C BRANCH 20 21 ATOM 21 O LIG 1 -2.353 -2.067 1.047 0.00 0.00 -0.492 OA BRANCH 21 22 ATOM 22 C LIG 1 -3.450 -1.318 0.717 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -3.762 -0.056 1.228 0.00 0.00 +0.049 A ATOM 24 C LIG 1 -4.923 0.567 0.791 0.00 0.00 -0.040 A ATOM 25 C LIG 1 -5.435 1.920 1.173 0.00 0.00 +0.036 C ATOM 26 C LIG 1 -6.897 1.824 0.710 0.00 0.00 +0.013 C ATOM 27 C LIG 1 -6.929 0.851 -0.492 0.00 0.00 +0.030 C ATOM 28 C LIG 1 -5.761 -0.037 -0.152 0.00 0.00 -0.040 A ATOM 29 C LIG 1 -5.464 -1.286 -0.667 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -4.303 -1.924 -0.223 0.00 0.00 +0.046 A BRANCH 27 31 ATOM 31 C LIG 1 -6.725 1.544 -1.836 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 -7.954 2.307 -2.233 0.00 0.00 +0.305 C ATOM 33 O LIG 1 -8.122 3.510 -2.127 0.00 0.00 -0.251 OA BRANCH 32 34 ATOM 34 O LIG 1 -8.924 1.516 -2.729 0.00 0.00 -0.481 OA ATOM 35 H LIG 1 -9.652 2.136 -2.945 0.00 0.00 +0.295 HD ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 27 31 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 3 19 TORSDOF 9