REMARK Name = BDB047832 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.537 0.752 -0.374 0.00 0.00 +0.071 A ATOM 2 C LIG 1 -1.949 0.801 -0.282 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -2.670 1.285 -1.381 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -2.008 1.709 -2.538 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -0.608 1.653 -2.597 0.00 0.00 +0.128 A ATOM 6 C LIG 1 0.138 1.178 -1.515 0.00 0.00 +0.059 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.562 0.335 0.906 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.043 -1.062 0.766 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -4.481 -1.175 0.198 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -5.429 -0.124 0.627 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.763 -0.665 0.859 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.919 0.599 1.800 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.553 1.264 1.509 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 N LIG 1 0.084 2.091 -3.814 0.00 0.00 +0.056 N ATOM 15 O LIG 1 1.301 1.871 -3.894 0.00 0.00 -0.126 OA ATOM 16 O LIG 1 -0.589 2.653 -4.689 0.00 0.00 -0.126 OA ENDBRANCH 5 14 BRANCH 1 17 ATOM 17 N LIG 1 0.173 0.224 0.752 0.00 0.00 -0.214 N ATOM 18 H LIG 1 -0.427 0.219 1.585 0.00 0.00 +0.174 HD BRANCH 17 19 ATOM 19 S LIG 1 0.853 -1.316 0.580 0.00 0.00 +0.073 S ATOM 20 O LIG 1 0.270 -1.992 -0.560 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 0.844 -1.920 1.896 0.00 0.00 -0.150 OA BRANCH 19 25 ATOM 22 C LIG 1 5.204 -0.306 -0.370 0.00 0.00 +0.162 A ATOM 23 C LIG 1 4.694 -0.095 0.930 0.00 0.00 +0.163 A ATOM 24 C LIG 1 3.361 -0.406 1.211 0.00 0.00 +0.078 A ATOM 25 C LIG 1 2.544 -0.926 0.202 0.00 0.00 +0.112 A ATOM 26 C LIG 1 3.045 -1.161 -1.078 0.00 0.00 +0.032 A ATOM 27 C LIG 1 4.374 -0.843 -1.363 0.00 0.00 +0.051 A BRANCH 22 29 ATOM 28 C LIG 1 7.048 -0.090 -1.875 0.00 0.00 +0.277 C ATOM 29 O LIG 1 6.520 0.034 -0.562 0.00 0.00 -0.491 OA ENDBRANCH 22 29 BRANCH 23 30 ATOM 30 O LIG 1 5.575 0.427 1.845 0.00 0.00 -0.491 OA ATOM 31 C LIG 1 5.134 0.552 3.190 0.00 0.00 +0.277 C ENDBRANCH 23 30 ENDBRANCH 19 25 ENDBRANCH 17 19 ENDBRANCH 1 17 TORSDOF 7