REMARK Name = BDB061271 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.684 2.778 -2.596 0.00 0.00 -0.287 OA ATOM 2 C LIG 1 -4.016 2.153 -1.784 0.00 0.00 +0.197 A ATOM 3 C LIG 1 -2.834 2.689 -1.068 0.00 0.00 +0.106 A ATOM 4 C LIG 1 -2.158 1.839 -0.180 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -1.025 2.284 0.532 0.00 0.00 +0.051 A ATOM 6 C LIG 1 -0.600 3.606 0.337 0.00 0.00 +0.128 A ATOM 7 C LIG 1 -1.261 4.461 -0.544 0.00 0.00 +0.092 A ATOM 8 O LIG 1 -2.555 0.539 0.041 0.00 0.00 -0.454 OA ATOM 9 C LIG 1 -3.679 0.059 -0.601 0.00 0.00 +0.139 A ATOM 10 C LIG 1 -2.375 4.000 -1.245 0.00 0.00 +0.135 A ATOM 11 C LIG 1 -4.401 0.766 -1.478 0.00 0.00 +0.098 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.021 -1.335 -0.264 0.00 0.00 +0.018 A ATOM 13 C LIG 1 -5.340 -1.710 0.041 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -5.648 -3.034 0.372 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -4.635 -3.985 0.402 0.00 0.00 +0.117 A ATOM 16 C LIG 1 -3.323 -3.635 0.111 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -3.017 -2.312 -0.218 0.00 0.00 +0.015 A BRANCH 15 18 ATOM 18 O LIG 1 -4.889 -5.286 0.719 0.00 0.00 -0.507 OA ATOM 19 H LIG 1 -5.840 -5.384 0.894 0.00 0.00 +0.292 HD ENDBRANCH 15 18 ENDBRANCH 9 12 BRANCH 6 20 ATOM 20 O LIG 1 0.472 4.072 1.046 0.00 0.00 -0.506 OA ATOM 21 H LIG 1 0.824 4.868 0.617 0.00 0.00 +0.292 HD ENDBRANCH 6 20 BRANCH 10 22 ATOM 22 O LIG 1 -3.011 4.857 -2.098 0.00 0.00 -0.506 OA ATOM 23 H LIG 1 -2.568 5.719 -2.117 0.00 0.00 +0.292 HD ENDBRANCH 10 22 BRANCH 5 24 ATOM 24 C LIG 1 -0.267 1.362 1.469 0.00 0.00 +0.127 C BRANCH 24 25 ATOM 25 N LIG 1 0.964 0.813 0.882 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 1.846 0.268 1.935 0.00 0.00 +0.100 C ATOM 27 C LIG 1 2.879 -0.789 1.459 0.00 0.00 +0.100 C ATOM 28 N LIG 1 3.249 -0.616 0.048 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 2.046 -0.705 -0.804 0.00 0.00 +0.100 C ATOM 30 C LIG 1 0.730 -0.195 -0.155 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 4.280 -1.562 -0.396 0.00 0.00 +0.127 C BRANCH 31 32 ATOM 32 C LIG 1 5.625 -1.274 0.214 0.00 0.00 +0.004 A ATOM 33 S LIG 1 6.526 -2.530 0.957 0.00 0.00 -0.100 S ATOM 34 C LIG 1 7.810 -1.469 1.342 0.00 0.00 +0.045 A ATOM 35 C LIG 1 7.567 -0.184 0.913 0.00 0.00 +0.008 A ATOM 36 C LIG 1 6.307 -0.072 0.259 0.00 0.00 +0.012 A ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 5 24 TORSDOF 8