REMARK Name = BDB047575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.987 0.739 -0.669 0.00 0.00 -0.175 NA ATOM 2 C LIG 1 2.939 1.481 -1.426 0.00 0.00 +0.128 C ATOM 3 C LIG 1 1.780 0.586 -1.874 0.00 0.00 +0.125 C ATOM 4 N LIG 1 0.818 0.358 -0.790 0.00 0.00 -0.296 N ATOM 5 C LIG 1 -0.211 1.295 -0.648 0.00 0.00 +0.247 C ATOM 6 O LIG 1 -0.268 2.336 -1.299 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 1.109 -0.661 0.219 0.00 0.00 +0.109 C ATOM 8 C LIG 1 2.570 -1.086 0.352 0.00 0.00 +0.036 C ATOM 9 C LIG 1 3.528 0.079 0.578 0.00 0.00 +0.111 C ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.288 1.035 0.333 0.00 0.00 +0.037 A ATOM 11 C LIG 1 -2.055 -0.134 0.251 0.00 0.00 +0.017 A ATOM 12 C LIG 1 -3.093 -0.361 1.167 0.00 0.00 -0.041 A ATOM 13 C LIG 1 -3.324 0.588 2.175 0.00 0.00 +0.004 A ATOM 14 C LIG 1 -2.572 1.765 2.236 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -1.561 1.997 1.307 0.00 0.00 +0.013 A BRANCH 12 16 ATOM 16 C LIG 1 -3.910 -1.632 1.086 0.00 0.00 +0.093 C BRANCH 16 17 ATOM 17 C LIG 1 -5.409 -1.414 1.251 0.00 0.00 +0.074 A ATOM 18 C LIG 1 -6.205 -0.835 0.138 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -7.569 -0.656 0.360 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -8.391 -0.115 -0.636 0.00 0.00 +0.014 A ATOM 21 C LIG 1 -7.841 0.251 -1.864 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.478 0.074 -2.093 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -8.143 -1.042 1.659 0.00 0.00 +0.272 A ATOM 24 O LIG 1 -9.337 -0.904 1.899 0.00 0.00 -0.266 OA ATOM 25 N LIG 1 -7.265 -1.564 2.576 0.00 0.00 -0.242 N ATOM 26 H LIG 1 -7.644 -1.839 3.478 0.00 0.00 +0.192 HD ATOM 27 C LIG 1 -5.659 -0.468 -1.097 0.00 0.00 +0.010 A ATOM 28 N LIG 1 -5.931 -1.751 2.394 0.00 0.00 -0.175 NA ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 5 10 BRANCH 1 29 ATOM 29 S LIG 1 5.195 -0.005 -1.598 0.00 0.00 +0.066 S ATOM 30 O LIG 1 5.628 0.922 -2.619 0.00 0.00 -0.153 OA ATOM 31 O LIG 1 4.761 -1.342 -1.932 0.00 0.00 -0.153 OA BRANCH 29 34 ATOM 32 C LIG 1 6.930 2.249 0.195 0.00 0.00 +0.071 C ATOM 33 C LIG 1 7.242 0.803 0.103 0.00 0.00 +0.107 A ATOM 34 C LIG 1 6.579 -0.207 -0.626 0.00 0.00 +0.170 A ATOM 35 C LIG 1 7.290 -1.354 -0.376 0.00 0.00 +0.161 A ATOM 36 C LIG 1 7.190 -2.760 -0.809 0.00 0.00 +0.091 C ATOM 37 O LIG 1 8.307 -1.056 0.479 0.00 0.00 -0.358 OA ATOM 38 N LIG 1 8.275 0.293 0.788 0.00 0.00 -0.081 NA ENDBRANCH 29 34 ENDBRANCH 1 29 TORSDOF 5