REMARK Name = BDB037103 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.615 0.258 2.266 0.00 0.00 +0.263 C ATOM 2 N LIG 1 1.548 0.228 1.220 0.00 0.00 -0.181 N ATOM 3 H LIG 1 1.231 0.152 0.258 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 0.856 0.668 3.389 0.00 0.00 -0.269 OA ENDROOT BRANCH 1 9 ATOM 5 C LIG 1 -2.283 -1.494 0.526 0.00 0.00 +0.126 A ATOM 6 C LIG 1 -3.366 -1.111 1.329 0.00 0.00 +0.016 A ATOM 7 C LIG 1 -3.119 -0.276 2.431 0.00 0.00 +0.010 A ATOM 8 C LIG 1 -1.820 0.152 2.721 0.00 0.00 +0.013 A ATOM 9 C LIG 1 -0.744 -0.247 1.918 0.00 0.00 +0.042 A ATOM 10 C LIG 1 -0.979 -1.087 0.824 0.00 0.00 +0.059 A BRANCH 5 12 ATOM 11 C LIG 1 -2.275 -1.707 -1.775 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.505 -2.351 -0.519 0.00 0.00 -0.495 OA ENDBRANCH 5 12 BRANCH 6 13 ATOM 13 C LIG 1 -4.774 -1.551 1.012 0.00 0.00 +0.182 C BRANCH 13 14 ATOM 14 N LIG 1 -5.502 -0.525 0.274 0.00 0.00 -0.267 N ATOM 15 N LIG 1 -5.454 -0.484 -1.076 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -6.248 0.541 -1.391 0.00 0.00 +0.134 A ATOM 17 C LIG 1 -6.814 1.151 -0.258 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -6.321 0.434 0.807 0.00 0.00 +0.108 A ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 19 ATOM 19 S LIG 1 3.091 0.860 1.367 0.00 0.00 +0.082 S ATOM 20 O LIG 1 3.791 -0.003 2.296 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 2.975 2.291 1.547 0.00 0.00 -0.150 OA BRANCH 19 22 ATOM 22 C LIG 1 3.801 0.629 -0.249 0.00 0.00 +0.191 A ATOM 23 C LIG 1 3.007 0.683 -1.402 0.00 0.00 +0.150 A ATOM 24 C LIG 1 3.565 0.433 -2.661 0.00 0.00 +0.048 A ATOM 25 C LIG 1 4.930 0.186 -2.781 0.00 0.00 +0.007 A ATOM 26 C LIG 1 5.736 0.181 -1.644 0.00 0.00 +0.048 A ATOM 27 C LIG 1 5.173 0.386 -0.378 0.00 0.00 +0.150 A BRANCH 23 28 ATOM 28 O LIG 1 1.657 0.922 -1.334 0.00 0.00 -0.493 OA ATOM 29 C LIG 1 1.371 2.268 -1.738 0.00 0.00 +0.277 C ENDBRANCH 23 28 BRANCH 27 30 ATOM 30 O LIG 1 6.008 0.465 0.703 0.00 0.00 -0.493 OA ATOM 31 C LIG 1 6.583 -0.803 1.024 0.00 0.00 +0.277 C ENDBRANCH 27 30 ENDBRANCH 19 22 ENDBRANCH 2 19 TORSDOF 8