REMARK Name = BDB043537 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.108 0.238 1.372 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.388 1.432 0.848 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.106 1.526 1.272 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.340 0.697 2.535 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.003 -0.785 2.289 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.119 -1.536 3.634 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.458 -0.905 1.827 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -1.028 -1.999 1.841 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.509 1.583 -0.668 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.888 2.822 -1.212 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.986 2.998 -2.595 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.698 1.940 -3.449 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.815 2.153 -5.151 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.314 0.706 -2.933 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.218 0.530 -1.550 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.567 2.970 1.451 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.063 3.789 2.475 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.496 5.110 2.600 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.857 6.099 3.855 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.433 5.635 1.716 0.00 0.00 +0.020 A ATOM 21 C LIG 1 2.943 4.833 0.698 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.513 3.511 0.566 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.611 0.167 1.296 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -3.195 1.483 1.774 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -3.889 2.480 0.878 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -4.673 1.740 1.924 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.046 -0.381 -0.063 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.656 -1.153 -0.079 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.910 -1.746 1.220 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.590 -0.180 -0.620 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.949 -3.103 -1.491 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.538 -2.519 -1.296 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.025 -1.988 -2.641 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -3.613 -3.628 -0.774 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 1.857 -1.502 1.216 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.368 -1.417 1.363 0.00 0.00 +0.217 C ATOM 37 N LIG 1 4.098 -1.958 0.326 0.00 0.00 -0.301 N ATOM 38 C LIG 1 5.548 -1.828 0.282 0.00 0.00 +0.122 C ATOM 39 C LIG 1 5.955 -2.339 -1.095 0.00 0.00 +0.116 C ATOM 40 C LIG 1 4.825 -3.296 -1.468 0.00 0.00 +0.035 C ATOM 41 C LIG 1 3.592 -2.649 -0.849 0.00 0.00 +0.108 C ATOM 42 O LIG 1 3.918 -0.901 2.332 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 6.060 -1.220 -2.101 0.00 0.00 +0.309 C ATOM 44 O LIG 1 5.606 -0.093 -2.014 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 6.724 -1.603 -3.209 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 6.727 -0.804 -3.777 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11