REMARK Name = BDB051010 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.172 1.807 -2.198 0.00 0.00 -0.215 N ATOM 2 C LIG 1 0.573 2.250 -1.138 0.00 0.00 +0.251 C ATOM 3 O LIG 1 0.165 2.419 0.003 0.00 0.00 -0.272 OA ATOM 4 C LIG 1 2.008 2.458 -1.639 0.00 0.00 +0.138 C ATOM 5 C LIG 1 3.004 1.532 -0.998 0.00 0.00 -0.012 A ATOM 6 C LIG 1 3.810 2.236 -0.094 0.00 0.00 -0.040 A ATOM 7 C LIG 1 4.785 1.592 0.651 0.00 0.00 +0.028 A ATOM 8 C LIG 1 4.950 0.218 0.470 0.00 0.00 +0.048 A ATOM 9 C LIG 1 4.138 -0.495 -0.423 0.00 0.00 +0.025 A ATOM 10 C LIG 1 3.397 3.674 -0.015 0.00 0.00 +0.038 C ATOM 11 C LIG 1 3.155 0.162 -1.166 0.00 0.00 +0.008 A ATOM 12 C LIG 1 2.582 3.842 -1.308 0.00 0.00 +0.045 C ATOM 13 N LIG 1 1.839 2.232 -3.049 0.00 0.00 -0.281 N ATOM 14 H LIG 1 2.595 2.059 -3.697 0.00 0.00 +0.152 HD ATOM 15 C LIG 1 0.586 1.728 -3.324 0.00 0.00 +0.310 C ATOM 16 O LIG 1 0.253 1.288 -4.411 0.00 0.00 -0.252 OA ENDROOT BRANCH 8 17 ATOM 17 N LIG 1 5.918 -0.498 1.235 0.00 0.00 -0.221 N ATOM 18 H LIG 1 6.842 -0.063 1.268 0.00 0.00 +0.173 HD BRANCH 17 19 ATOM 19 S LIG 1 5.481 -0.952 2.806 0.00 0.00 +0.040 S ATOM 20 O LIG 1 4.544 0.001 3.357 0.00 0.00 -0.155 OA ATOM 21 O LIG 1 6.731 -1.238 3.480 0.00 0.00 -0.155 OA ATOM 22 C LIG 1 4.654 -2.503 2.522 0.00 0.00 +0.218 C ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 23 ATOM 23 C LIG 1 -1.508 1.273 -2.073 0.00 0.00 +0.213 C BRANCH 23 25 ATOM 24 N LIG 1 -2.607 -0.829 -1.251 0.00 0.00 -0.293 N ATOM 25 C LIG 1 -1.423 -0.203 -1.646 0.00 0.00 +0.234 C ATOM 26 O LIG 1 -0.341 -0.798 -1.675 0.00 0.00 -0.274 OA BRANCH 24 28 ATOM 27 C LIG 1 -2.189 -3.175 -2.006 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -2.604 -2.253 -0.856 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 -1.766 -2.492 0.378 0.00 0.00 +0.009 C ATOM 30 C LIG 1 -2.028 -3.696 1.254 0.00 0.00 +0.005 C ATOM 31 C LIG 1 -2.347 -2.318 1.760 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 24 28 BRANCH 24 32 ATOM 32 C LIG 1 -3.919 -0.177 -1.309 0.00 0.00 +0.143 C BRANCH 32 33 ATOM 33 C LIG 1 -4.486 0.181 0.045 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -3.716 0.837 1.018 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -4.273 1.189 2.249 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.607 0.900 2.521 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -6.388 0.260 1.562 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -5.833 -0.093 0.330 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 24 32 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 8