REMARK Name = BDB039246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.976 -2.778 0.862 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.338 -1.661 0.350 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.881 -1.602 0.265 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.324 -0.253 -0.112 0.00 0.00 +0.001 A ATOM 5 C LIG 1 4.162 0.850 -0.390 0.00 0.00 -0.039 A ATOM 6 C LIG 1 3.616 2.099 -0.713 0.00 0.00 +0.006 A ATOM 7 C LIG 1 2.234 2.291 -0.803 0.00 0.00 +0.028 A ATOM 8 C LIG 1 1.409 1.189 -0.548 0.00 0.00 +0.069 A ATOM 9 N LIG 1 0.039 1.001 -0.548 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.205 -0.313 -0.178 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.927 -0.961 0.006 0.00 0.00 -0.232 NA ATOM 12 C LIG 1 5.659 0.694 -0.277 0.00 0.00 +0.054 C ATOM 13 C LIG 1 1.931 -0.054 -0.206 0.00 0.00 +0.094 A ATOM 14 C LIG 1 6.089 -0.752 -0.500 0.00 0.00 +0.116 C ATOM 15 O LIG 1 7.184 -2.973 0.789 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 -1.569 -0.933 -0.022 0.00 0.00 +0.058 C ATOM 17 C LIG 1 -2.113 -1.399 -1.384 0.00 0.00 +0.028 C ATOM 18 C LIG 1 -2.944 -2.676 -1.282 0.00 0.00 +0.111 C ATOM 19 N LIG 1 -3.769 -2.612 -0.053 0.00 0.00 -0.167 NA ATOM 20 C LIG 1 -2.942 -2.672 1.189 0.00 0.00 +0.111 C ATOM 21 C LIG 1 -1.541 -2.099 0.973 0.00 0.00 +0.028 C BRANCH 19 22 ATOM 22 S LIG 1 -5.105 -3.636 -0.072 0.00 0.00 +0.095 S ATOM 23 O LIG 1 -5.911 -3.333 -1.228 0.00 0.00 -0.141 OA ATOM 24 O LIG 1 -4.705 -4.976 0.266 0.00 0.00 -0.141 OA BRANCH 22 25 ATOM 25 N LIG 1 -5.934 -3.005 1.229 0.00 0.00 -0.193 NA ATOM 26 H LIG 1 -6.643 -3.678 1.520 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 -6.367 -2.131 0.933 0.00 0.00 +0.145 HD ENDBRANCH 22 25 ENDBRANCH 19 22 ENDBRANCH 10 16 BRANCH 1 29 ATOM 28 C LIG 1 5.728 -4.809 2.003 0.00 0.00 +0.282 C ATOM 29 O LIG 1 5.110 -3.644 1.457 0.00 0.00 -0.454 OA ENDBRANCH 1 29 BRANCH 9 30 ATOM 30 C LIG 1 -0.977 2.007 -0.873 0.00 0.00 +0.090 C ATOM 31 C LIG 1 -0.837 2.518 -2.311 0.00 0.00 +0.031 C BRANCH 30 32 ATOM 32 C LIG 1 -1.010 3.129 0.183 0.00 0.00 +0.060 C BRANCH 32 33 ATOM 33 C LIG 1 -2.272 3.958 0.127 0.00 0.00 -0.045 A ATOM 34 C LIG 1 -3.466 3.468 0.674 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.637 4.225 0.608 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.625 5.477 -0.004 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.442 5.974 -0.549 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -2.270 5.219 -0.484 0.00 0.00 +0.004 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 9 30 TORSDOF 7