REMARK Name = BDB045314 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.188 -0.233 0.819 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.387 -1.492 0.051 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.130 -2.412 0.080 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.210 -1.657 0.038 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.130 -0.139 -0.182 0.00 0.00 +0.053 C ATOM 6 C LIG 1 0.830 0.255 -1.640 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.023 0.460 0.704 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.187 1.571 1.216 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.614 -2.309 0.479 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.696 -2.916 1.743 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.816 -3.670 2.103 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.867 -3.822 1.203 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.248 -4.746 1.650 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.806 -3.229 -0.055 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.685 -2.479 -0.416 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.184 -3.517 -0.976 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.191 -3.230 -2.350 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.259 -4.261 -3.288 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.271 -3.886 -4.968 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.320 -5.590 -2.877 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.312 -5.890 -1.517 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.244 -4.862 -0.574 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.378 0.534 1.302 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.210 0.888 2.777 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.428 1.230 3.606 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -2.671 -0.036 3.878 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.678 1.809 0.487 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -3.810 1.477 -0.852 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.125 0.621 -1.804 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.063 1.046 -0.260 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -4.682 4.104 -0.682 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.107 3.087 -1.675 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -5.124 2.856 -2.806 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -2.802 3.627 -2.276 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 2.471 0.532 0.260 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.734 0.139 -0.498 0.00 0.00 +0.217 C ATOM 37 N LIG 1 4.902 0.815 -0.148 0.00 0.00 -0.301 N ATOM 38 C LIG 1 6.127 0.518 -0.896 0.00 0.00 +0.108 C ATOM 39 C LIG 1 6.995 1.763 -1.050 0.00 0.00 +0.033 C ATOM 40 C LIG 1 7.408 2.339 0.314 0.00 0.00 +0.101 C ATOM 41 C LIG 1 6.392 2.032 1.421 0.00 0.00 +0.033 C ATOM 42 C LIG 1 4.979 1.852 0.881 0.00 0.00 +0.108 C ATOM 43 O LIG 1 3.724 -0.723 -1.375 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 8.763 1.798 0.732 0.00 0.00 +0.308 C ATOM 45 O LIG 1 9.195 0.698 0.426 0.00 0.00 -0.251 OA BRANCH 44 46 ATOM 46 O LIG 1 9.452 2.647 1.526 0.00 0.00 -0.480 OA ATOM 47 H LIG 1 9.002 3.493 1.707 0.00 0.00 +0.295 HD ENDBRANCH 44 46 ENDBRANCH 40 44 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11