REMARK Name = BDB019529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.508 4.535 -1.545 0.00 0.00 -0.222 N ATOM 2 C LIG 1 1.228 3.255 -1.113 0.00 0.00 +0.073 A ATOM 3 C LIG 1 2.469 2.606 -0.974 0.00 0.00 +0.017 A ATOM 4 C LIG 1 2.454 1.255 -0.549 0.00 0.00 +0.047 A ATOM 5 C LIG 1 1.237 0.603 -0.273 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.010 1.258 -0.409 0.00 0.00 -0.014 A ATOM 7 C LIG 1 3.492 3.556 -1.338 0.00 0.00 -0.023 A ATOM 8 C LIG 1 4.966 3.345 -1.374 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.010 2.599 -0.833 0.00 0.00 +0.036 A ATOM 10 C LIG 1 2.854 4.742 -1.643 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.253 0.566 -0.110 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -2.332 0.574 -0.990 0.00 0.00 +0.121 A ATOM 13 N LIG 1 -3.524 -0.035 -0.767 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -3.697 -0.715 0.386 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -2.673 -0.764 1.332 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -1.453 -0.130 1.083 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 -4.929 -1.339 0.656 0.00 0.00 -0.313 N ATOM 18 C LIG 1 -5.979 -0.982 -0.322 0.00 0.00 +0.122 C ATOM 19 C LIG 1 -7.328 -1.635 0.064 0.00 0.00 +0.103 C ATOM 20 N LIG 1 -7.287 -3.101 0.273 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 -7.137 -3.819 -0.991 0.00 0.00 +0.105 C ATOM 22 C LIG 1 -6.188 -3.414 1.212 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -4.810 -2.796 0.865 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 3.709 0.501 -0.347 0.00 0.00 +0.245 C ATOM 25 N LIG 1 3.782 -0.685 -1.033 0.00 0.00 -0.307 N ATOM 26 H LIG 1 3.022 -0.976 -1.641 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 4.577 0.929 0.400 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 4.897 -1.601 -0.919 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 4.475 -2.807 -0.142 0.00 0.00 +0.075 A ATOM 30 C LIG 1 3.381 -3.641 -0.724 0.00 0.00 +0.257 A ATOM 31 O LIG 1 2.792 -3.315 -1.752 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 3.056 -4.792 -0.048 0.00 0.00 -0.326 N ATOM 33 H LIG 1 2.323 -5.350 -0.469 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 3.661 -5.212 1.113 0.00 0.00 +0.019 A ATOM 35 C LIG 1 3.195 -6.508 1.700 0.00 0.00 +0.063 C ATOM 36 C LIG 1 4.630 -4.455 1.650 0.00 0.00 +0.067 A ATOM 37 C LIG 1 5.027 -3.219 1.013 0.00 0.00 +0.132 A BRANCH 37 38 ATOM 38 O LIG 1 6.091 -2.572 1.604 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 5.648 -1.692 2.638 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 40 ATOM 40 S LIG 1 0.364 5.804 -1.640 0.00 0.00 +0.056 S ATOM 41 O LIG 1 1.072 6.903 -2.273 0.00 0.00 -0.153 OA ATOM 42 O LIG 1 -0.803 5.207 -2.257 0.00 0.00 -0.153 OA BRANCH 40 43 ATOM 43 C LIG 1 0.004 6.262 0.045 0.00 0.00 +0.204 C BRANCH 43 44 ATOM 44 C LIG 1 -0.962 7.432 0.117 0.00 0.00 +0.113 C BRANCH 44 46 ATOM 45 C LIG 1 -3.493 6.652 -0.231 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -2.357 7.006 -0.071 0.00 0.00 -0.104 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 10