REMARK Name = BDB016021 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.641 0.637 -0.463 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.704 0.689 -0.536 0.00 0.00 -0.212 NA ATOM 3 C LIG 1 -1.284 1.881 -0.773 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -0.520 3.033 -0.988 0.00 0.00 +0.043 A ATOM 5 C LIG 1 0.849 2.869 -0.874 0.00 0.00 +0.125 A ATOM 6 N LIG 1 1.452 1.698 -0.596 0.00 0.00 -0.235 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.094 -2.028 0.714 0.00 0.00 -0.014 A ATOM 8 C LIG 1 2.492 -0.783 0.465 0.00 0.00 +0.020 A ATOM 9 C LIG 1 1.261 -0.673 -0.213 0.00 0.00 +0.020 A ATOM 10 C LIG 1 0.652 -1.862 -0.651 0.00 0.00 +0.011 A ATOM 11 C LIG 1 1.237 -3.106 -0.412 0.00 0.00 +0.001 A ATOM 12 C LIG 1 2.449 -3.188 0.271 0.00 0.00 +0.008 A BRANCH 7 17 ATOM 13 C LIG 1 7.569 -3.489 2.303 0.00 0.00 +0.172 C ATOM 14 N LIG 1 6.339 -2.758 2.114 0.00 0.00 -0.274 N ATOM 15 N LIG 1 6.131 -1.624 2.805 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 4.931 -1.219 2.382 0.00 0.00 +0.142 A ATOM 17 C LIG 1 4.359 -2.095 1.428 0.00 0.00 +0.020 A ATOM 18 C LIG 1 5.310 -3.084 1.279 0.00 0.00 +0.116 A ENDBRANCH 7 17 ENDBRANCH 1 9 BRANCH 4 19 ATOM 19 C LIG 1 -1.083 4.328 -1.317 0.00 0.00 +0.024 A ATOM 20 C LIG 1 -0.691 5.527 -0.759 0.00 0.00 +0.116 A ATOM 21 N LIG 1 -1.471 6.489 -1.336 0.00 0.00 -0.274 N ATOM 22 C LIG 1 -1.437 7.908 -1.080 0.00 0.00 +0.172 C ATOM 23 N LIG 1 -2.352 5.998 -2.225 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 -2.105 4.686 -2.226 0.00 0.00 +0.143 A ENDBRANCH 4 19 BRANCH 3 25 ATOM 25 N LIG 1 -2.704 1.956 -0.836 0.00 0.00 -0.326 N ATOM 26 H LIG 1 -2.991 2.815 -0.367 0.00 0.00 +0.148 HD BRANCH 25 27 ATOM 27 C LIG 1 -3.659 0.914 -0.585 0.00 0.00 +0.075 C ATOM 28 C LIG 1 -3.506 0.181 0.759 0.00 0.00 +0.042 C ATOM 29 C LIG 1 -3.858 -1.128 0.012 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -3.449 -0.427 -1.308 0.00 0.00 +0.042 C BRANCH 29 31 ATOM 31 N LIG 1 -3.082 -2.347 0.412 0.00 0.00 -0.192 NA ATOM 32 H LIG 1 -2.077 -2.153 0.479 0.00 0.00 +0.148 HD BRANCH 31 33 ATOM 33 S LIG 1 -3.292 -3.843 -0.350 0.00 0.00 +0.027 S ATOM 34 O LIG 1 -2.076 -4.095 -1.090 0.00 0.00 -0.158 OA ATOM 35 O LIG 1 -4.592 -3.855 -0.981 0.00 0.00 -0.158 OA ATOM 36 C LIG 1 -3.330 -4.926 1.060 0.00 0.00 +0.214 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 25 27 ENDBRANCH 3 25 TORSDOF 7