REMARK Name = BDB026115 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.159 -0.517 0.455 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.652 0.787 0.718 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.561 0.962 1.394 0.00 0.00 +0.038 A ATOM 4 C LIG 1 1.278 -0.149 1.851 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.763 -1.425 1.631 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.413 -2.511 2.076 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.442 -1.608 0.954 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -1.178 -2.350 -2.806 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.490 -1.573 -2.640 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.624 -2.464 -2.279 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.894 -1.871 -2.715 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.683 -2.776 -0.826 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -2.873 -4.040 -0.516 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.381 -1.608 0.155 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.329 -0.681 -0.286 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.297 -0.343 -1.719 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.544 0.026 2.530 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.718 -0.436 1.970 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.740 -0.146 2.752 0.00 0.00 +0.164 A ATOM 20 S LIG 1 4.326 0.663 4.216 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.676 0.661 3.746 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 6.140 -0.495 2.477 0.00 0.00 +0.272 C ATOM 23 N LIG 1 6.549 -0.731 1.146 0.00 0.00 -0.299 N ATOM 24 C LIG 1 7.917 -1.177 0.933 0.00 0.00 +0.132 C ATOM 25 O LIG 1 6.971 -0.591 3.388 0.00 0.00 -0.268 OA BRANCH 23 26 ATOM 26 C LIG 1 5.848 -0.204 -0.024 0.00 0.00 +0.111 C BRANCH 26 27 ATOM 27 C LIG 1 5.467 -1.297 -0.979 0.00 0.00 +0.006 C ATOM 28 C LIG 1 4.050 -1.386 -1.492 0.00 0.00 +0.005 C ATOM 29 C LIG 1 4.579 -2.448 -0.570 0.00 0.00 +0.005 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 30 ATOM 30 N LIG 1 -1.471 1.869 0.318 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.368 1.555 -0.043 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -1.211 3.214 0.415 0.00 0.00 +0.250 C ATOM 33 O LIG 1 -0.178 3.746 0.804 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.330 4.063 -0.090 0.00 0.00 +0.065 A ATOM 35 C LIG 1 -3.671 4.097 0.491 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -4.590 4.938 -0.025 0.00 0.00 +0.083 A ATOM 37 C LIG 1 -4.255 5.819 -1.171 0.00 0.00 +0.249 A ATOM 38 O LIG 1 -5.087 6.575 -1.654 0.00 0.00 -0.268 OA ATOM 39 N LIG 1 -2.970 5.720 -1.641 0.00 0.00 -0.328 N ATOM 40 H LIG 1 -2.732 6.336 -2.411 0.00 0.00 +0.168 HD ATOM 41 C LIG 1 -2.023 4.877 -1.113 0.00 0.00 +0.099 A BRANCH 35 42 ATOM 42 C LIG 1 -3.981 3.218 1.661 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.029 1.914 1.286 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -3.066 3.322 2.653 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -5.190 3.500 2.215 0.00 0.00 -0.166 F ENDBRANCH 35 42 ENDBRANCH 32 34 ENDBRANCH 2 30 TORSDOF 8