REMARK Name = BDB029550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.971 -1.442 0.316 0.00 0.00 +0.028 A ATOM 2 C LIG 1 2.619 -1.179 0.570 0.00 0.00 +0.036 A ATOM 3 C LIG 1 1.628 -2.113 0.236 0.00 0.00 +0.042 A ATOM 4 C LIG 1 0.197 -1.795 0.523 0.00 0.00 +0.247 C ATOM 5 N LIG 1 -0.761 -2.695 0.045 0.00 0.00 -0.295 N ATOM 6 C LIG 1 -0.388 -3.645 -0.995 0.00 0.00 +0.113 C ATOM 7 C LIG 1 0.921 -4.352 -0.662 0.00 0.00 +0.055 C ATOM 8 O LIG 1 -0.089 -0.784 1.157 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.984 -3.339 -0.343 0.00 0.00 -0.034 A ATOM 10 C LIG 1 3.336 -3.627 -0.554 0.00 0.00 +0.006 A ATOM 11 C LIG 1 4.317 -2.687 -0.222 0.00 0.00 +0.023 A ENDROOT BRANCH 1 12 ATOM 12 N LIG 1 4.940 -0.494 0.719 0.00 0.00 -0.338 N ATOM 13 H LIG 1 4.518 0.447 0.756 0.00 0.00 +0.146 HD BRANCH 12 16 ATOM 14 N LIG 1 6.786 1.571 -0.365 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 7.114 0.732 0.848 0.00 0.00 +0.132 C ATOM 16 C LIG 1 6.310 -0.453 0.257 0.00 0.00 +0.102 C ATOM 17 C LIG 1 6.467 0.288 -1.093 0.00 0.00 +0.132 C BRANCH 14 19 ATOM 18 C LIG 1 5.660 3.461 -1.918 0.00 0.00 +0.215 C ATOM 19 S LIG 1 5.695 2.872 -0.240 0.00 0.00 +0.029 S ATOM 20 O LIG 1 6.312 3.882 0.592 0.00 0.00 -0.158 OA ATOM 21 O LIG 1 4.402 2.308 0.093 0.00 0.00 -0.158 OA ENDBRANCH 14 19 ENDBRANCH 12 16 ENDBRANCH 1 12 BRANCH 5 22 ATOM 22 C LIG 1 -2.177 -2.329 0.183 0.00 0.00 +0.140 C BRANCH 22 23 ATOM 23 C LIG 1 -2.659 -1.347 -0.905 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 O LIG 1 -2.694 -2.018 -2.183 0.00 0.00 -0.389 OA ATOM 25 H LIG 1 -3.342 -2.739 -2.116 0.00 0.00 +0.210 HD ENDBRANCH 23 24 BRANCH 23 26 ATOM 26 C LIG 1 -4.077 -0.791 -0.618 0.00 0.00 +0.117 C BRANCH 26 27 ATOM 27 N LIG 1 -4.263 -0.103 0.667 0.00 0.00 -0.295 NA ATOM 28 C LIG 1 -5.678 0.245 0.903 0.00 0.00 +0.120 C ATOM 29 C LIG 1 -6.037 1.694 0.674 0.00 0.00 -0.030 A ATOM 30 C LIG 1 -5.138 2.677 1.121 0.00 0.00 -0.042 A ATOM 31 C LIG 1 -5.466 4.030 1.025 0.00 0.00 +0.004 A ATOM 32 C LIG 1 -6.688 4.406 0.467 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -7.583 3.435 0.015 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.835 2.192 1.697 0.00 0.00 +0.051 C ATOM 35 C LIG 1 -7.264 2.080 0.125 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -3.325 1.032 0.828 0.00 0.00 +0.089 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 8