REMARK Name = BDB037205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.592 1.938 1.268 0.00 0.00 -0.219 N ATOM 2 H LIG 1 -0.655 1.356 2.085 0.00 0.00 +0.166 HD ATOM 3 C LIG 1 0.169 1.594 0.184 0.00 0.00 +0.274 C ATOM 4 O LIG 1 0.021 2.031 -0.952 0.00 0.00 -0.268 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.214 0.562 0.463 0.00 0.00 +0.130 A ATOM 6 N LIG 1 1.391 -0.371 -0.504 0.00 0.00 -0.208 NA ATOM 7 C LIG 1 2.326 -1.318 -0.285 0.00 0.00 +0.220 A ATOM 8 C LIG 1 3.082 -1.405 0.881 0.00 0.00 +0.035 A ATOM 9 C LIG 1 2.877 -0.423 1.859 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.932 0.577 1.652 0.00 0.00 +0.033 A BRANCH 7 11 ATOM 11 O LIG 1 2.539 -2.279 -1.253 0.00 0.00 -0.479 OA ATOM 12 C LIG 1 1.805 -2.041 -2.453 0.00 0.00 +0.279 C ENDBRANCH 7 11 BRANCH 8 13 ATOM 13 C LIG 1 4.120 -2.475 1.077 0.00 0.00 +0.184 C BRANCH 13 14 ATOM 14 N LIG 1 5.452 -1.979 0.765 0.00 0.00 -0.267 N ATOM 15 N LIG 1 6.236 -1.488 1.748 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 7.360 -1.145 1.113 0.00 0.00 +0.134 A ATOM 17 C LIG 1 7.304 -1.424 -0.265 0.00 0.00 +0.041 A ATOM 18 C LIG 1 6.057 -1.969 -0.461 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -1.977 2.861 1.086 0.00 0.00 +0.160 S ATOM 20 O LIG 1 -1.456 4.164 0.734 0.00 0.00 -0.223 OA ATOM 21 N LIG 1 -2.684 2.553 2.419 0.00 0.00 -0.232 NA ATOM 22 H LIG 1 -3.542 3.105 2.476 0.00 0.00 +0.199 HD BRANCH 19 24 ATOM 23 C LIG 1 -3.805 3.138 -0.939 0.00 0.00 +0.142 A ATOM 24 C LIG 1 -3.024 2.241 -0.200 0.00 0.00 +0.148 A ATOM 25 C LIG 1 -3.075 0.865 -0.484 0.00 0.00 +0.143 A ATOM 26 C LIG 1 -3.883 0.416 -1.536 0.00 0.00 +0.047 A ATOM 27 C LIG 1 -4.654 1.316 -2.275 0.00 0.00 +0.007 A ATOM 28 C LIG 1 -4.629 2.672 -1.966 0.00 0.00 +0.047 A BRANCH 23 30 ATOM 29 C LIG 1 -3.222 5.273 -1.588 0.00 0.00 +0.277 C ATOM 30 O LIG 1 -3.874 4.464 -0.604 0.00 0.00 -0.494 OA ENDBRANCH 23 30 BRANCH 25 31 ATOM 31 O LIG 1 -2.352 0.011 0.315 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.301 -1.399 0.014 0.00 0.00 +0.174 C ATOM 33 C LIG 1 -3.503 -2.259 0.490 0.00 0.00 +0.045 C ATOM 34 C LIG 1 -2.492 -3.347 0.887 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -1.439 -2.232 1.001 0.00 0.00 +0.045 C ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 19 24 ENDBRANCH 1 19 TORSDOF 9