REMARK Name = BDB052584 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.054 -2.615 1.034 0.00 0.00 +0.191 A ATOM 2 N LIG 1 0.925 -1.815 0.598 0.00 0.00 -0.215 NA ATOM 3 C LIG 1 0.580 -0.566 0.224 0.00 0.00 +0.117 A ATOM 4 C LIG 1 -0.732 -0.128 0.253 0.00 0.00 +0.130 A ATOM 5 C LIG 1 -1.683 -1.030 0.701 0.00 0.00 +0.139 A ATOM 6 N LIG 1 -1.348 -2.270 1.101 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.963 -4.687 2.590 0.00 0.00 +0.093 C ATOM 8 S LIG 1 0.428 -4.252 1.519 0.00 0.00 -0.089 S ENDBRANCH 1 8 BRANCH 4 9 ATOM 9 C LIG 1 -1.076 1.247 -0.078 0.00 0.00 +0.343 C ATOM 10 O LIG 1 -1.166 2.175 0.701 0.00 0.00 -0.245 OA BRANCH 9 11 ATOM 11 O LIG 1 -1.289 1.367 -1.401 0.00 0.00 -0.477 OA ATOM 12 H LIG 1 -1.548 2.309 -1.520 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 4 9 BRANCH 5 13 ATOM 13 N LIG 1 -3.054 -0.770 0.814 0.00 0.00 -0.324 N ATOM 14 H LIG 1 -3.419 -1.603 1.278 0.00 0.00 +0.148 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.758 -0.607 -0.465 0.00 0.00 +0.139 C BRANCH 15 16 ATOM 16 C LIG 1 -4.297 0.787 -0.644 0.00 0.00 -0.012 A ATOM 17 C LIG 1 -4.492 1.292 -1.928 0.00 0.00 +0.115 A ATOM 18 N LIG 1 -4.968 2.528 -2.200 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 -5.292 3.299 -1.140 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -5.160 2.890 0.175 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.662 1.614 0.423 0.00 0.00 +0.008 A ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 5 13 BRANCH 3 22 ATOM 22 S LIG 1 1.923 0.490 -0.324 0.00 0.00 -0.100 S BRANCH 22 23 ATOM 23 C LIG 1 3.365 -0.571 0.024 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 C LIG 1 4.654 0.130 -0.333 0.00 0.00 -0.037 A ATOM 25 C LIG 1 5.306 0.943 0.606 0.00 0.00 +0.004 A ATOM 26 C LIG 1 6.492 1.599 0.272 0.00 0.00 +0.000 A ATOM 27 C LIG 1 7.035 1.455 -1.003 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.391 0.657 -1.948 0.00 0.00 +0.000 A ATOM 29 C LIG 1 5.205 -0.001 -1.616 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 9