REMARK Name = BDB045318 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.142 -0.237 -0.849 0.00 0.00 +0.053 C ATOM 2 C LIG 1 0.253 0.584 0.104 0.00 0.00 +0.223 C ATOM 3 O LIG 1 0.491 1.783 0.275 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -0.857 -0.040 0.686 0.00 0.00 -0.288 N ATOM 5 C LIG 1 -1.187 -1.439 0.301 0.00 0.00 +0.114 C ATOM 6 C LIG 1 0.079 -2.347 0.266 0.00 0.00 +0.045 C ATOM 7 C LIG 1 1.337 -1.654 -0.286 0.00 0.00 +0.026 C ATOM 8 C LIG 1 0.491 -0.217 -2.244 0.00 0.00 +0.021 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -2.278 -2.105 1.149 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -3.535 -2.372 0.577 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.545 -2.986 1.321 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -4.308 -3.346 2.643 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -5.551 -4.104 3.561 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.071 -3.094 3.229 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.063 -2.475 2.487 0.00 0.00 +0.007 A ENDBRANCH 5 9 BRANCH 6 16 ATOM 16 C LIG 1 -0.164 -3.687 -0.426 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -0.026 -4.881 0.302 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -0.255 -6.115 -0.309 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -0.083 -7.564 0.603 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -0.622 -6.182 -1.649 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -0.760 -5.006 -2.384 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.532 -3.768 -1.778 0.00 0.00 +0.004 A ENDBRANCH 6 16 BRANCH 1 23 ATOM 23 C LIG 1 2.525 0.494 -0.908 0.00 0.00 +0.112 C BRANCH 23 26 ATOM 24 C LIG 1 5.966 -0.887 -1.860 0.00 0.00 +0.138 C ATOM 25 N LIG 1 4.964 0.037 -1.332 0.00 0.00 -0.274 N ATOM 26 C LIG 1 3.633 -0.207 -1.692 0.00 0.00 +0.221 C ATOM 27 O LIG 1 3.349 -1.003 -2.591 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 5.427 1.071 -0.463 0.00 0.00 +0.036 A ATOM 29 C LIG 1 4.905 2.368 -0.525 0.00 0.00 +0.024 A ATOM 30 C LIG 1 5.382 3.380 0.317 0.00 0.00 +0.017 A ATOM 31 C LIG 1 6.407 3.114 1.228 0.00 0.00 +0.059 A ATOM 32 C LIG 1 6.957 1.831 1.282 0.00 0.00 +0.017 A ATOM 33 C LIG 1 6.476 0.823 0.436 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 6.882 4.216 2.099 0.00 0.00 +0.337 C ATOM 35 O LIG 1 6.460 5.357 2.099 0.00 0.00 -0.245 OA BRANCH 34 36 ATOM 36 O LIG 1 7.866 3.834 2.933 0.00 0.00 -0.477 OA ATOM 37 H LIG 1 8.073 4.648 3.438 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 25 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 4 38 ATOM 38 C LIG 1 -1.891 0.831 1.324 0.00 0.00 +0.101 C BRANCH 38 39 ATOM 39 C LIG 1 -1.319 1.454 2.595 0.00 0.00 +0.011 C ATOM 40 C LIG 1 -2.253 1.964 3.670 0.00 0.00 +0.006 C ATOM 41 C LIG 1 -1.398 0.759 3.932 0.00 0.00 +0.006 C ENDBRANCH 38 39 BRANCH 38 42 ATOM 42 C LIG 1 -2.454 1.940 0.414 0.00 0.00 +0.189 C BRANCH 42 43 ATOM 43 S LIG 1 -3.742 1.337 -0.660 0.00 0.00 -0.024 S ATOM 44 O LIG 1 -3.146 0.395 -1.591 0.00 0.00 -0.174 OA ATOM 45 O LIG 1 -4.846 0.915 0.182 0.00 0.00 -0.174 OA BRANCH 43 46 ATOM 46 C LIG 1 -4.304 2.785 -1.632 0.00 0.00 +0.080 C ATOM 47 C LIG 1 -3.154 3.336 -2.487 0.00 0.00 +0.035 C ATOM 48 C LIG 1 -4.838 3.884 -0.703 0.00 0.00 +0.035 C ATOM 49 C LIG 1 -5.439 2.318 -2.561 0.00 0.00 +0.035 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 4 38 TORSDOF 12