REMARK Name = BDB047938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.302 3.136 -0.260 0.00 0.00 +0.215 C ATOM 2 N LIG 1 0.664 4.048 -0.687 0.00 0.00 -0.301 N ATOM 3 C LIG 1 0.557 4.544 -2.051 0.00 0.00 +0.132 C ATOM 4 O LIG 1 -1.241 2.800 -0.986 0.00 0.00 -0.276 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.946 4.273 -0.001 0.00 0.00 +0.148 C BRANCH 5 6 ATOM 6 C LIG 1 3.084 3.379 -0.516 0.00 0.00 +0.248 C BRANCH 6 7 ATOM 7 O LIG 1 2.807 2.021 -0.176 0.00 0.00 -0.490 OA BRANCH 7 8 ATOM 8 C LIG 1 3.689 1.073 -0.611 0.00 0.00 +0.121 A ATOM 9 C LIG 1 4.896 1.312 -1.266 0.00 0.00 +0.046 A ATOM 10 C LIG 1 5.711 0.243 -1.654 0.00 0.00 +0.007 A ATOM 11 C LIG 1 5.328 -1.080 -1.393 0.00 0.00 -0.042 A ATOM 12 C LIG 1 4.120 -1.313 -0.727 0.00 0.00 +0.007 A ATOM 13 C LIG 1 3.309 -0.244 -0.342 0.00 0.00 +0.046 A BRANCH 11 14 ATOM 14 C LIG 1 6.216 -2.236 -1.793 0.00 0.00 +0.083 C BRANCH 14 15 ATOM 15 C LIG 1 7.111 -2.700 -0.689 0.00 0.00 +0.058 A ATOM 16 C LIG 1 6.969 -3.796 0.070 0.00 0.00 +0.204 A ATOM 17 N LIG 1 7.954 -3.986 0.986 0.00 0.00 -0.287 N ATOM 18 H LIG 1 8.009 -4.751 1.639 0.00 0.00 +0.172 HD ATOM 19 C LIG 1 8.951 -3.040 0.993 0.00 0.00 +0.291 A ATOM 20 O LIG 1 9.926 -3.017 1.723 0.00 0.00 -0.260 OA ATOM 21 S LIG 1 8.584 -1.849 -0.258 0.00 0.00 -0.028 S BRANCH 16 22 ATOM 22 O LIG 1 5.951 -4.691 -0.007 0.00 0.00 -0.493 OA ATOM 23 H LIG 1 6.091 -5.353 0.687 0.00 0.00 +0.294 HD ENDBRANCH 16 22 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 2 5 BRANCH 1 24 ATOM 24 C LIG 1 -0.187 2.615 1.170 0.00 0.00 +0.096 C BRANCH 24 25 ATOM 25 C LIG 1 -1.270 1.592 1.523 0.00 0.00 +0.009 C BRANCH 25 26 ATOM 26 C LIG 1 -0.988 0.221 0.899 0.00 0.00 +0.002 C BRANCH 26 27 ATOM 27 C LIG 1 -2.070 -0.827 1.198 0.00 0.00 +0.014 C BRANCH 27 28 ATOM 28 C LIG 1 -3.500 -0.474 0.726 0.00 0.00 +0.055 C BRANCH 28 29 ATOM 29 C LIG 1 -3.588 -0.331 -0.809 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -4.843 0.388 -1.329 0.00 0.00 +0.078 C BRANCH 30 31 ATOM 31 S LIG 1 -6.171 -0.736 -1.858 0.00 0.00 -0.087 S BRANCH 31 32 ATOM 32 C LIG 1 -7.285 -0.621 -0.493 0.00 0.00 +0.203 C ATOM 33 O LIG 1 -7.178 0.235 0.378 0.00 0.00 -0.284 OA BRANCH 32 34 ATOM 34 C LIG 1 -8.386 -1.680 -0.490 0.00 0.00 +0.165 C BRANCH 34 35 ATOM 35 N LIG 1 -7.844 -3.046 -0.369 0.00 0.00 -0.323 NA ATOM 36 H LIG 1 -7.225 -3.220 -1.164 0.00 0.00 +0.119 HD ATOM 37 H LIG 1 -7.242 -3.095 0.455 0.00 0.00 +0.119 HD ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 S LIG 1 -4.616 -1.810 1.320 0.00 0.00 -0.085 S BRANCH 38 40 ATOM 39 C LIG 1 -6.342 -1.669 3.448 0.00 0.00 +0.099 C ATOM 40 C LIG 1 -5.041 -1.153 2.902 0.00 0.00 +0.187 C ATOM 41 O LIG 1 -4.318 -0.374 3.509 0.00 0.00 -0.286 OA ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 20