REMARK Name = BDB045729 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.077 1.306 0.248 0.00 0.00 -0.285 N ATOM 2 C LIG 1 0.344 2.456 -0.498 0.00 0.00 +0.306 C ATOM 3 N LIG 1 1.653 2.881 -0.443 0.00 0.00 -0.269 N ATOM 4 H LIG 1 2.321 2.188 -0.150 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.539 3.011 -1.147 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 2.194 4.068 -0.981 0.00 0.00 +0.038 A ATOM 7 C LIG 1 3.590 4.183 -0.998 0.00 0.00 +0.043 A ATOM 8 C LIG 1 4.197 5.333 -1.505 0.00 0.00 +0.044 A ATOM 9 CL LIG 1 5.914 5.450 -1.522 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 3.430 6.384 -1.994 0.00 0.00 +0.040 A ATOM 11 C LIG 1 2.043 6.275 -1.968 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 1.082 7.575 -2.559 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 1.423 5.128 -1.464 0.00 0.00 +0.043 A ENDBRANCH 3 6 BRANCH 1 14 ATOM 14 C LIG 1 -1.267 0.729 0.137 0.00 0.00 +0.114 C BRANCH 14 15 ATOM 15 C LIG 1 -2.268 1.405 1.080 0.00 0.00 +0.054 C BRANCH 15 19 ATOM 16 C LIG 1 -6.208 -0.310 0.627 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.357 -0.761 1.639 0.00 0.00 +0.015 A ATOM 18 C LIG 1 -4.082 -0.209 1.788 0.00 0.00 +0.005 A ATOM 19 C LIG 1 -3.650 0.816 0.939 0.00 0.00 -0.046 A ATOM 20 C LIG 1 -4.514 1.280 -0.061 0.00 0.00 +0.005 A ATOM 21 C LIG 1 -5.788 0.728 -0.209 0.00 0.00 +0.015 A BRANCH 16 22 ATOM 22 S LIG 1 -7.845 -0.992 0.462 0.00 0.00 -0.108 S BRANCH 22 24 ATOM 23 C LIG 1 -7.106 -1.849 -2.107 0.00 0.00 +0.034 C ATOM 24 C LIG 1 -7.591 -2.390 -0.759 0.00 0.00 +0.112 C ATOM 25 C LIG 1 -6.617 -3.427 -0.191 0.00 0.00 +0.034 C BRANCH 24 26 ATOM 26 C LIG 1 -8.938 -3.101 -1.010 0.00 0.00 +0.321 C ATOM 27 O LIG 1 -9.050 -4.112 -1.693 0.00 0.00 -0.249 OA BRANCH 26 28 ATOM 28 O LIG 1 -10.023 -2.527 -0.439 0.00 0.00 -0.480 OA ATOM 29 H LIG 1 -9.770 -1.735 0.082 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 16 22 ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 1 14 BRANCH 1 30 ATOM 30 C LIG 1 0.970 0.710 1.246 0.00 0.00 +0.109 C BRANCH 30 31 ATOM 31 C LIG 1 1.819 -0.410 0.642 0.00 0.00 +0.019 C BRANCH 31 32 ATOM 32 C LIG 1 2.812 -0.960 1.665 0.00 0.00 +0.002 C BRANCH 32 33 ATOM 33 C LIG 1 3.639 -2.144 1.148 0.00 0.00 +0.003 C BRANCH 33 34 ATOM 34 C LIG 1 4.476 -1.884 -0.125 0.00 0.00 -0.011 C ATOM 35 C LIG 1 5.457 -0.707 0.003 0.00 0.00 +0.003 C ATOM 36 C LIG 1 6.626 -1.012 0.937 0.00 0.00 +0.000 C ATOM 37 C LIG 1 7.368 -2.274 0.506 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.430 -3.469 0.363 0.00 0.00 +0.000 C ATOM 39 C LIG 1 5.241 -3.154 -0.545 0.00 0.00 +0.003 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 13