REMARK Name = BDB014597 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.424 0.592 -3.688 0.00 0.00 +0.251 C ATOM 2 N LIG 1 -0.550 1.611 -2.772 0.00 0.00 -0.310 N ATOM 3 H LIG 1 -1.314 1.529 -2.094 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.593 0.415 -4.356 0.00 0.00 -0.272 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.649 -0.322 -3.788 0.00 0.00 +0.324 C BRANCH 5 6 ATOM 6 O LIG 1 -2.067 -0.910 -2.556 0.00 0.00 -0.481 OA BRANCH 6 8 ATOM 7 C LIG 1 -0.895 -1.444 -0.533 0.00 0.00 +0.147 A ATOM 8 C LIG 1 -1.110 -1.641 -1.904 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -0.390 -2.641 -2.568 0.00 0.00 +0.047 A ATOM 10 C LIG 1 0.570 -3.394 -1.888 0.00 0.00 +0.004 A ATOM 11 C LIG 1 0.811 -3.166 -0.536 0.00 0.00 +0.002 A ATOM 12 C LIG 1 0.082 -2.192 0.142 0.00 0.00 +0.032 A BRANCH 7 13 ATOM 13 S LIG 1 -1.724 -0.151 0.372 0.00 0.00 +0.064 S ATOM 14 O LIG 1 -0.891 0.161 1.517 0.00 0.00 -0.153 OA ATOM 15 O LIG 1 -2.066 0.910 -0.553 0.00 0.00 -0.153 OA BRANCH 13 16 ATOM 16 N LIG 1 -3.142 -0.884 0.956 0.00 0.00 -0.178 NA ATOM 17 C LIG 1 -2.961 -1.932 1.979 0.00 0.00 +0.131 C BRANCH 16 18 ATOM 18 C LIG 1 -4.232 -1.196 -0.006 0.00 0.00 +0.124 C BRANCH 18 19 ATOM 19 C LIG 1 -5.084 0.030 -0.408 0.00 0.00 +0.101 C BRANCH 19 21 ATOM 20 C LIG 1 -4.989 1.634 1.436 0.00 0.00 +0.104 C ATOM 21 N LIG 1 -5.837 0.767 0.623 0.00 0.00 -0.307 NA ATOM 22 C LIG 1 -6.666 -0.091 1.460 0.00 0.00 +0.104 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 13 ENDBRANCH 6 8 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 23 ATOM 23 C LIG 1 0.574 2.456 -2.387 0.00 0.00 +0.136 C BRANCH 23 24 ATOM 24 C LIG 1 1.634 1.672 -1.581 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 2.523 0.992 -2.481 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 1.990 0.667 -3.238 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 2.454 2.624 -0.676 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 3.219 2.034 0.441 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 4.230 1.063 -0.008 0.00 0.00 +0.120 C ATOM 30 C LIG 1 5.017 0.462 1.143 0.00 0.00 -0.030 A ATOM 31 C LIG 1 4.487 0.447 2.447 0.00 0.00 -0.042 A ATOM 32 C LIG 1 5.212 -0.149 3.487 0.00 0.00 +0.004 A ATOM 33 C LIG 1 6.445 -0.749 3.231 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.964 -0.754 1.938 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.173 1.132 2.733 0.00 0.00 +0.051 C ATOM 36 C LIG 1 6.252 -0.155 0.898 0.00 0.00 +0.005 A ATOM 37 C LIG 1 2.361 1.418 1.462 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 2 23 TORSDOF 13