REMARK Name = BDB041512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.014 -2.049 -1.889 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.457 -1.346 -3.076 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.079 -3.497 -1.837 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -1.496 -1.813 0.813 0.00 0.00 +0.147 A ATOM 5 C LIG 1 -1.872 -1.419 -0.474 0.00 0.00 +0.152 A ATOM 6 C LIG 1 -2.953 -0.542 -0.685 0.00 0.00 +0.055 A ATOM 7 C LIG 1 -3.695 -0.017 0.381 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.320 -0.449 1.664 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -2.237 -1.317 1.883 0.00 0.00 +0.049 A BRANCH 7 10 ATOM 10 N LIG 1 -4.789 0.843 0.201 0.00 0.00 -0.325 N ATOM 11 C LIG 1 -4.881 1.997 1.139 0.00 0.00 +0.136 C ATOM 12 C LIG 1 -6.186 2.801 0.907 0.00 0.00 +0.136 C ATOM 13 O LIG 1 -6.206 3.277 -0.456 0.00 0.00 -0.370 OA ATOM 14 C LIG 1 -6.468 2.067 -1.202 0.00 0.00 +0.136 C ATOM 15 C LIG 1 -7.622 1.426 -0.437 0.00 0.00 +0.036 C ATOM 16 C LIG 1 -7.432 1.924 0.991 0.00 0.00 +0.036 C ATOM 17 C LIG 1 -5.190 1.195 -1.190 0.00 0.00 +0.136 C ENDBRANCH 7 10 BRANCH 4 19 ATOM 18 C LIG 1 -0.193 -3.233 2.216 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.412 -2.637 0.942 0.00 0.00 -0.493 OA ENDBRANCH 4 19 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 0.583 -1.655 -1.627 0.00 0.00 -0.180 N ATOM 21 H LIG 1 1.099 -2.463 -1.299 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 1.036 -0.346 -1.377 0.00 0.00 +0.281 C ATOM 23 O LIG 1 0.293 0.622 -1.372 0.00 0.00 -0.267 OA BRANCH 22 24 ATOM 24 C LIG 1 2.511 -0.214 -1.112 0.00 0.00 +0.131 A ATOM 25 N LIG 1 2.886 0.919 -0.473 0.00 0.00 -0.208 NA ATOM 26 C LIG 1 4.196 1.078 -0.193 0.00 0.00 +0.220 A ATOM 27 C LIG 1 5.185 0.145 -0.508 0.00 0.00 +0.035 A ATOM 28 C LIG 1 4.768 -1.011 -1.179 0.00 0.00 +0.013 A ATOM 29 C LIG 1 3.421 -1.196 -1.488 0.00 0.00 +0.033 A BRANCH 26 30 ATOM 30 O LIG 1 4.606 2.237 0.440 0.00 0.00 -0.479 OA ATOM 31 C LIG 1 3.539 3.145 0.704 0.00 0.00 +0.279 C ENDBRANCH 26 30 BRANCH 27 32 ATOM 32 C LIG 1 6.616 0.446 -0.134 0.00 0.00 +0.184 C BRANCH 32 33 ATOM 33 N LIG 1 7.552 -0.647 -0.378 0.00 0.00 -0.267 N ATOM 34 N LIG 1 7.639 -1.674 0.496 0.00 0.00 -0.179 NA ATOM 35 C LIG 1 8.597 -2.449 -0.020 0.00 0.00 +0.134 A ATOM 36 C LIG 1 9.118 -1.931 -1.219 0.00 0.00 +0.041 A ATOM 37 C LIG 1 8.423 -0.762 -1.427 0.00 0.00 +0.108 A ENDBRANCH 32 33 ENDBRANCH 27 32 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8