REMARK Name = BDB055566 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -5.139 -1.198 -1.191 0.00 0.00 -0.251 N ATOM 2 C LIG 1 -6.024 -2.080 -0.646 0.00 0.00 +0.141 C ATOM 3 S LIG 1 -6.099 -3.730 -0.787 0.00 0.00 -0.018 S ATOM 4 N LIG 1 -6.942 -1.390 0.104 0.00 0.00 -0.305 N ATOM 5 H LIG 1 -7.653 -1.857 0.650 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -6.729 0.048 0.111 0.00 0.00 +0.162 C ATOM 7 C LIG 1 -5.468 0.087 -0.811 0.00 0.00 +0.254 C ATOM 8 O LIG 1 -4.859 1.097 -1.149 0.00 0.00 -0.272 OA ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -6.483 0.484 1.563 0.00 0.00 -0.011 A ATOM 10 C LIG 1 -5.252 0.994 2.011 0.00 0.00 +0.006 A ATOM 11 C LIG 1 -5.072 1.369 3.346 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -6.115 1.243 4.258 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -7.345 0.746 3.838 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -7.527 0.370 2.506 0.00 0.00 +0.006 A ENDBRANCH 6 9 BRANCH 6 15 ATOM 15 C LIG 1 -7.880 0.816 -0.559 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -7.842 2.224 -0.608 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -8.869 2.953 -1.211 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -9.952 2.292 -1.782 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -10.007 0.901 -1.754 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.980 0.168 -1.151 0.00 0.00 +0.006 A ENDBRANCH 6 15 BRANCH 1 21 ATOM 21 C LIG 1 -4.006 -1.499 -2.061 0.00 0.00 +0.115 C BRANCH 21 22 ATOM 22 C LIG 1 -2.772 -1.998 -1.299 0.00 0.00 +0.019 C BRANCH 22 23 ATOM 23 C LIG 1 -2.096 -0.960 -0.397 0.00 0.00 +0.002 C BRANCH 23 24 ATOM 24 C LIG 1 -1.488 0.247 -1.117 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 -0.438 -0.074 -2.186 0.00 0.00 +0.000 C BRANCH 25 26 ATOM 26 C LIG 1 0.757 -0.912 -1.719 0.00 0.00 +0.000 C BRANCH 26 27 ATOM 27 C LIG 1 1.579 -0.236 -0.617 0.00 0.00 +0.004 C BRANCH 27 28 ATOM 28 C LIG 1 2.789 -1.063 -0.169 0.00 0.00 +0.027 C BRANCH 28 30 ATOM 29 C LIG 1 4.977 -0.536 -1.362 0.00 0.00 -0.031 C ATOM 30 C LIG 1 3.831 -1.225 -1.240 0.00 0.00 -0.031 C BRANCH 29 31 ATOM 31 C LIG 1 5.453 0.593 -0.492 0.00 0.00 +0.027 C BRANCH 31 32 ATOM 32 C LIG 1 6.629 0.158 0.387 0.00 0.00 +0.004 C BRANCH 32 33 ATOM 33 C LIG 1 7.127 1.316 1.255 0.00 0.00 +0.000 C BRANCH 33 34 ATOM 34 C LIG 1 8.253 0.923 2.218 0.00 0.00 +0.000 C BRANCH 34 35 ATOM 35 C LIG 1 9.669 1.184 1.694 0.00 0.00 -0.000 C BRANCH 35 36 ATOM 36 C LIG 1 10.133 0.322 0.518 0.00 0.00 -0.000 C BRANCH 36 38 ATOM 37 C LIG 1 11.034 -1.626 1.899 0.00 0.00 +0.004 C ATOM 38 C LIG 1 10.124 -1.189 0.762 0.00 0.00 -0.003 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 18