REMARK Name = BDB045538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.427 3.180 -0.454 0.00 0.00 +0.085 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.027 2.898 -0.797 0.00 0.00 +0.266 C BRANCH 2 3 ATOM 3 O LIG 1 -0.645 2.220 0.295 0.00 0.00 -0.393 OA BRANCH 3 6 ATOM 4 C LIG 1 -1.955 0.999 2.240 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.568 1.236 0.874 0.00 0.00 +0.084 C ATOM 6 N LIG 1 -1.938 1.845 -0.090 0.00 0.00 -0.089 NA BRANCH 5 7 ATOM 7 C LIG 1 -3.953 0.740 0.621 0.00 0.00 -0.001 A ATOM 8 C LIG 1 -4.460 -0.382 1.282 0.00 0.00 +0.010 A ATOM 9 C LIG 1 -5.761 -0.826 1.016 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -6.579 -0.166 0.084 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -6.051 0.952 -0.581 0.00 0.00 +0.009 A ATOM 12 C LIG 1 -4.751 1.399 -0.320 0.00 0.00 +0.010 A BRANCH 10 13 ATOM 13 C LIG 1 -7.947 -0.635 -0.191 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -8.194 -1.966 -0.566 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -9.493 -2.413 -0.827 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -10.567 -1.534 -0.717 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -10.344 -0.210 -0.347 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -9.045 0.235 -0.087 0.00 0.00 +0.008 A ENDBRANCH 10 13 ENDBRANCH 5 7 ENDBRANCH 3 6 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 C LIG 1 2.212 1.895 -0.207 0.00 0.00 +0.232 C BRANCH 19 20 ATOM 20 O LIG 1 3.575 2.255 0.027 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 4.453 1.238 0.281 0.00 0.00 +0.121 A ATOM 22 C LIG 1 5.768 1.649 0.511 0.00 0.00 +0.046 A ATOM 23 C LIG 1 6.772 0.716 0.780 0.00 0.00 +0.007 A ATOM 24 C LIG 1 6.470 -0.651 0.821 0.00 0.00 -0.042 A ATOM 25 C LIG 1 5.149 -1.060 0.591 0.00 0.00 +0.007 A ATOM 26 C LIG 1 4.147 -0.121 0.323 0.00 0.00 +0.046 A BRANCH 24 27 ATOM 27 C LIG 1 7.555 -1.670 1.068 0.00 0.00 +0.083 C BRANCH 27 28 ATOM 28 C LIG 1 8.220 -2.258 -0.146 0.00 0.00 +0.058 A ATOM 29 C LIG 1 8.101 -2.031 -1.468 0.00 0.00 +0.204 A ATOM 30 N LIG 1 8.903 -2.802 -2.250 0.00 0.00 -0.287 N ATOM 31 H LIG 1 8.903 -2.722 -3.255 0.00 0.00 +0.172 HD ATOM 32 C LIG 1 9.717 -3.695 -1.611 0.00 0.00 +0.291 A ATOM 33 O LIG 1 10.505 -4.473 -2.118 0.00 0.00 -0.260 OA ATOM 34 S LIG 1 9.427 -3.529 0.121 0.00 0.00 -0.028 S BRANCH 29 35 ATOM 35 O LIG 1 7.314 -1.159 -2.145 0.00 0.00 -0.493 OA ATOM 36 H LIG 1 6.783 -0.642 -1.516 0.00 0.00 +0.294 HD ENDBRANCH 29 35 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 11