REMARK Name = BDB022867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.046 2.819 -1.403 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -1.231 1.621 -0.462 0.00 0.00 +0.078 C ATOM 3 N LIG 1 -1.119 0.345 -1.190 0.00 0.00 -0.292 N ATOM 4 C LIG 1 -2.172 -0.239 -1.897 0.00 0.00 +0.220 C ATOM 5 O LIG 1 -1.947 -0.963 -2.870 0.00 0.00 -0.275 OA ATOM 6 C LIG 1 0.228 -0.020 -1.652 0.00 0.00 +0.163 C ATOM 7 C LIG 1 1.355 0.395 -0.734 0.00 0.00 +0.067 A ATOM 8 C LIG 1 1.119 1.206 0.360 0.00 0.00 -0.005 A ATOM 9 C LIG 1 2.225 1.514 1.117 0.00 0.00 +0.120 A ATOM 10 N LIG 1 3.470 1.097 0.824 0.00 0.00 -0.223 NA ATOM 11 C LIG 1 3.613 0.344 -0.273 0.00 0.00 +0.216 A ATOM 12 N LIG 1 2.597 -0.032 -1.059 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -0.258 1.656 0.728 0.00 0.00 +0.060 C ENDROOT BRANCH 4 14 ATOM 14 C LIG 1 -3.611 0.042 -1.427 0.00 0.00 +0.085 C ATOM 15 C LIG 1 -3.869 -0.567 -0.016 0.00 0.00 +0.045 C ATOM 16 C LIG 1 -4.874 -1.743 -0.047 0.00 0.00 +0.093 C ATOM 17 N LIG 1 -4.539 -2.645 -1.145 0.00 0.00 -0.305 NA ATOM 18 C LIG 1 -5.241 -3.920 -1.044 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -4.753 -2.023 -2.457 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -4.628 -0.493 -2.450 0.00 0.00 +0.029 C BRANCH 15 21 ATOM 21 C LIG 1 -4.334 0.452 1.020 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -3.729 0.475 2.288 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -4.135 1.394 3.256 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -5.157 2.296 2.975 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.779 2.276 1.728 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.374 1.357 0.758 0.00 0.00 +0.004 A ENDBRANCH 15 21 ENDBRANCH 4 14 BRANCH 11 27 ATOM 27 N LIG 1 4.862 -0.118 -0.661 0.00 0.00 -0.311 N ATOM 28 H LIG 1 4.674 -0.873 -1.313 0.00 0.00 +0.149 HD BRANCH 27 29 ATOM 29 C LIG 1 5.814 -0.383 0.407 0.00 0.00 +0.076 C ATOM 30 C LIG 1 6.674 -1.596 0.006 0.00 0.00 +0.045 C ATOM 31 C LIG 1 7.655 -1.992 1.097 0.00 0.00 +0.167 C ATOM 32 S LIG 1 8.777 -0.670 1.490 0.00 0.00 -0.031 S ATOM 33 O LIG 1 9.415 -0.993 2.751 0.00 0.00 -0.174 OA ATOM 34 O LIG 1 9.565 -0.380 0.309 0.00 0.00 -0.174 OA ATOM 35 C LIG 1 7.668 0.691 1.773 0.00 0.00 +0.167 C ATOM 36 C LIG 1 6.686 0.866 0.627 0.00 0.00 +0.045 C ENDBRANCH 27 29 ENDBRANCH 11 27 TORSDOF 4