REMARK Name = BDB050325 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.608 1.274 1.321 0.00 0.00 -0.051 S ENDROOT BRANCH 1 6 ATOM 2 C LIG 1 -4.772 0.768 1.889 0.00 0.00 +0.126 A ATOM 3 N LIG 1 -4.621 1.342 0.665 0.00 0.00 -0.242 NA ATOM 4 C LIG 1 -3.372 1.595 0.242 0.00 0.00 +0.073 A ATOM 5 C LIG 1 -2.216 1.295 1.002 0.00 0.00 +0.015 A ATOM 6 C LIG 1 -0.935 1.602 0.461 0.00 0.00 +0.028 A ATOM 7 C LIG 1 -0.831 2.204 -0.799 0.00 0.00 +0.016 A ATOM 8 C LIG 1 -1.974 2.490 -1.533 0.00 0.00 +0.003 A ATOM 9 C LIG 1 -2.432 0.704 2.268 0.00 0.00 +0.013 A ATOM 10 C LIG 1 -3.226 2.182 -1.006 0.00 0.00 +0.028 A ATOM 11 C LIG 1 -3.719 0.434 2.718 0.00 0.00 +0.034 A BRANCH 2 13 ATOM 12 O LIG 1 -6.434 -0.053 3.385 0.00 0.00 -0.269 OA ATOM 13 C LIG 1 -6.182 0.506 2.326 0.00 0.00 +0.262 C ATOM 14 N LIG 1 -7.140 0.943 1.438 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -6.800 1.389 0.592 0.00 0.00 +0.149 HD BRANCH 14 16 ATOM 16 C LIG 1 -8.565 0.820 1.686 0.00 0.00 +0.111 C BRANCH 16 17 ATOM 17 C LIG 1 -9.075 -0.603 1.466 0.00 0.00 +0.081 C BRANCH 17 18 ATOM 18 C LIG 1 -10.571 -0.670 1.520 0.00 0.00 +0.080 A ATOM 19 S LIG 1 -11.403 -1.916 0.666 0.00 0.00 -0.081 S ATOM 20 C LIG 1 -12.896 -1.283 1.224 0.00 0.00 +0.066 A ATOM 21 C LIG 1 -12.667 -0.187 2.025 0.00 0.00 +0.119 A ATOM 22 N LIG 1 -11.343 0.168 2.183 0.00 0.00 -0.252 NA ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 23 ATOM 23 S LIG 1 0.871 -0.738 0.965 0.00 0.00 -0.051 S BRANCH 23 24 ATOM 24 C LIG 1 1.547 -0.734 -0.700 0.00 0.00 +0.028 A ATOM 25 C LIG 1 2.905 -0.426 -0.995 0.00 0.00 +0.015 A ATOM 26 C LIG 1 3.337 -0.456 -2.342 0.00 0.00 +0.073 A ATOM 27 N LIG 1 4.595 -0.181 -2.718 0.00 0.00 -0.242 NA ATOM 28 C LIG 1 5.505 0.139 -1.765 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.192 0.203 -0.416 0.00 0.00 +0.034 A ATOM 30 C LIG 1 2.428 -0.786 -3.337 0.00 0.00 +0.028 A ATOM 31 C LIG 1 1.100 -1.095 -3.050 0.00 0.00 +0.003 A ATOM 32 C LIG 1 3.884 -0.085 -0.033 0.00 0.00 +0.013 A ATOM 33 C LIG 1 0.661 -1.074 -1.733 0.00 0.00 +0.016 A BRANCH 28 34 ATOM 34 C LIG 1 6.895 0.438 -2.260 0.00 0.00 +0.262 C ATOM 35 N LIG 1 7.928 0.182 -1.373 0.00 0.00 -0.310 N ATOM 36 H LIG 1 7.746 -0.452 -0.595 0.00 0.00 +0.149 HD ATOM 37 O LIG 1 7.093 0.868 -3.392 0.00 0.00 -0.269 OA BRANCH 35 38 ATOM 38 C LIG 1 9.313 0.249 -1.811 0.00 0.00 +0.111 C BRANCH 38 39 ATOM 39 C LIG 1 10.295 0.239 -0.639 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 C LIG 1 10.202 -1.042 0.141 0.00 0.00 +0.080 A ATOM 41 S LIG 1 11.551 -2.101 0.253 0.00 0.00 -0.081 S ATOM 42 C LIG 1 10.617 -3.171 1.211 0.00 0.00 +0.066 A ATOM 43 C LIG 1 9.351 -2.656 1.383 0.00 0.00 +0.119 A ATOM 44 N LIG 1 9.111 -1.440 0.770 0.00 0.00 -0.252 NA ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 28 34 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 11