REMARK Name = BDB054413 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.712 0.729 0.879 0.00 0.00 -0.030 A ATOM 2 C LIG 1 -0.663 0.697 -0.520 0.00 0.00 +0.009 A ATOM 3 C LIG 1 0.302 -0.072 -1.174 0.00 0.00 +0.046 A ATOM 4 C LIG 1 1.225 -0.828 -0.449 0.00 0.00 +0.121 A ATOM 5 C LIG 1 1.183 -0.796 0.944 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.220 -0.024 1.604 0.00 0.00 +0.009 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.785 1.520 1.582 0.00 0.00 +0.146 C BRANCH 7 9 ATOM 8 C LIG 1 -4.068 1.048 0.801 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -3.031 0.764 1.681 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -3.968 1.862 -0.110 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.191 0.268 1.053 0.00 0.00 -0.411 OA BRANCH 11 15 ATOM 12 C LIG 1 -8.487 0.636 -1.499 0.00 0.00 +0.120 A ATOM 13 C LIG 1 -7.780 -0.567 -1.413 0.00 0.00 +0.049 A ATOM 14 C LIG 1 -6.673 -0.671 -0.566 0.00 0.00 +0.050 A ATOM 15 C LIG 1 -6.271 0.435 0.179 0.00 0.00 +0.133 A ATOM 16 C LIG 1 -6.976 1.634 0.122 0.00 0.00 +0.050 A ATOM 17 C LIG 1 -8.080 1.730 -0.726 0.00 0.00 +0.049 A BRANCH 12 19 ATOM 18 C LIG 1 -10.021 -0.200 -3.110 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -9.583 0.870 -2.283 0.00 0.00 -0.495 OA ENDBRANCH 12 19 ENDBRANCH 11 15 ENDBRANCH 8 11 BRANCH 9 20 ATOM 20 C LIG 1 -3.198 -0.177 2.797 0.00 0.00 +0.231 C BRANCH 20 21 ATOM 21 C LIG 1 -3.058 -1.654 2.434 0.00 0.00 +0.322 C ATOM 22 O LIG 1 -3.231 -2.556 3.243 0.00 0.00 -0.249 OA BRANCH 21 23 ATOM 23 O LIG 1 -2.712 -1.900 1.152 0.00 0.00 -0.480 OA ATOM 24 H LIG 1 -2.525 -1.079 0.652 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 20 21 ENDBRANCH 9 20 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 4 25 ATOM 25 O LIG 1 2.111 -1.527 -1.218 0.00 0.00 -0.491 OA BRANCH 25 26 ATOM 26 C LIG 1 2.960 -2.494 -0.593 0.00 0.00 +0.238 C BRANCH 26 27 ATOM 27 C LIG 1 4.262 -1.855 -0.124 0.00 0.00 +0.137 C BRANCH 27 28 ATOM 28 C LIG 1 5.205 -1.575 -1.276 0.00 0.00 +0.223 C ATOM 29 N LIG 1 6.261 -0.718 -1.058 0.00 0.00 -0.252 N ATOM 30 H LIG 1 6.820 -0.607 -1.893 0.00 0.00 +0.158 HD ATOM 31 C LIG 1 6.830 -0.348 0.149 0.00 0.00 +0.250 C ATOM 32 O LIG 1 6.409 -0.669 1.254 0.00 0.00 -0.270 OA ATOM 33 O LIG 1 5.112 -2.113 -2.380 0.00 0.00 -0.275 OA BRANCH 31 34 ATOM 34 C LIG 1 8.064 0.481 0.048 0.00 0.00 +0.037 A ATOM 35 C LIG 1 8.276 1.371 -1.014 0.00 0.00 +0.013 A ATOM 36 C LIG 1 9.450 2.127 -1.065 0.00 0.00 +0.001 A ATOM 37 C LIG 1 10.407 2.004 -0.058 0.00 0.00 +0.000 A ATOM 38 C LIG 1 10.193 1.132 1.008 0.00 0.00 +0.001 A ATOM 39 C LIG 1 9.021 0.375 1.065 0.00 0.00 +0.013 A ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 4 25 TORSDOF 13