REMARK Name = BDB045317 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.441 0.050 -0.724 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.298 -1.379 -1.089 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -0.256 -2.098 -0.173 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.083 -1.353 -0.072 0.00 0.00 +0.026 C ATOM 5 C LIG 1 0.992 0.178 -0.190 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.420 0.630 -1.606 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.443 0.693 0.002 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.687 1.701 0.665 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.622 -2.149 -1.007 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.109 -2.827 -2.137 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.290 -3.570 -2.070 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.989 -3.652 -0.869 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -6.444 -4.565 -0.786 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -4.517 -3.001 0.267 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.337 -2.257 0.200 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -0.017 -3.558 -0.552 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.335 -4.578 0.360 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.142 -5.917 0.018 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.547 -7.151 1.147 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 0.372 -6.261 -1.229 0.00 0.00 +0.020 A ATOM 21 C LIG 1 0.697 -5.259 -2.141 0.00 0.00 +0.002 A ATOM 22 C LIG 1 0.504 -3.917 -1.807 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.530 0.935 -1.238 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.967 0.565 -2.637 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.012 0.639 -3.806 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -3.120 1.641 -3.689 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.693 1.042 -0.249 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.736 2.455 -0.588 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -5.612 2.090 -1.688 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -3.894 3.632 -0.697 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.532 1.354 1.207 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.785 2.659 0.901 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.933 3.071 2.110 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -6.808 3.772 0.611 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 1.886 0.882 0.865 0.00 0.00 +0.111 C BRANCH 35 36 ATOM 36 C LIG 1 3.361 0.517 0.858 0.00 0.00 +0.214 C ATOM 37 N LIG 1 4.092 1.258 1.766 0.00 0.00 -0.312 N ATOM 38 H LIG 1 3.650 2.074 2.170 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 3.850 -0.347 0.142 0.00 0.00 -0.276 OA BRANCH 37 40 ATOM 40 C LIG 1 5.542 1.137 1.869 0.00 0.00 +0.073 C ATOM 41 C LIG 1 6.021 1.613 3.251 0.00 0.00 +0.023 C ATOM 42 C LIG 1 7.303 2.453 3.216 0.00 0.00 +0.016 C ATOM 43 C LIG 1 8.334 1.935 2.213 0.00 0.00 +0.098 C ATOM 44 C LIG 1 7.753 1.765 0.798 0.00 0.00 +0.016 C ATOM 45 C LIG 1 6.231 1.898 0.733 0.00 0.00 +0.023 C BRANCH 43 46 ATOM 46 C LIG 1 8.941 0.640 2.735 0.00 0.00 +0.308 C ATOM 47 O LIG 1 8.511 -0.477 2.494 0.00 0.00 -0.251 OA BRANCH 46 48 ATOM 48 O LIG 1 10.002 0.840 3.551 0.00 0.00 -0.480 OA ATOM 49 H LIG 1 10.241 1.776 3.684 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 37 40 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12