REMARK Name = BDB050587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.594 -1.020 0.220 0.00 0.00 +0.049 A ATOM 2 N LIG 1 0.743 -2.307 0.685 0.00 0.00 -0.339 N ATOM 3 H LIG 1 0.030 -3.020 0.692 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 2.018 -2.507 1.135 0.00 0.00 +0.139 A ATOM 5 C LIG 1 2.733 -1.330 0.949 0.00 0.00 +0.027 A ATOM 6 C LIG 1 4.090 -1.325 1.345 0.00 0.00 -0.006 A ATOM 7 C LIG 1 4.595 -2.516 1.888 0.00 0.00 +0.029 A ATOM 8 C LIG 1 3.760 -3.617 2.016 0.00 0.00 +0.114 A ATOM 9 N LIG 1 2.460 -3.666 1.655 0.00 0.00 -0.237 NA ATOM 10 C LIG 1 1.828 -0.404 0.353 0.00 0.00 +0.038 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -1.913 -0.874 1.853 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -1.850 -0.454 0.408 0.00 0.00 -0.038 A ATOM 13 C LIG 1 -0.659 -0.522 -0.341 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -0.667 -0.098 -1.676 0.00 0.00 +0.014 A ATOM 15 C LIG 1 -1.842 0.366 -2.270 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -3.030 0.423 -1.543 0.00 0.00 +0.121 A ATOM 17 C LIG 1 -3.030 0.008 -0.211 0.00 0.00 +0.049 A BRANCH 16 18 ATOM 18 O LIG 1 -4.103 0.886 -2.251 0.00 0.00 -0.491 OA BRANCH 18 19 ATOM 19 C LIG 1 -5.336 1.118 -1.563 0.00 0.00 +0.244 C BRANCH 19 20 ATOM 20 C LIG 1 -6.202 -0.155 -1.554 0.00 0.00 +0.125 C BRANCH 20 21 ATOM 21 N LIG 1 -7.508 -0.099 -0.880 0.00 0.00 -0.295 NA ATOM 22 C LIG 1 -7.405 0.128 0.572 0.00 0.00 +0.112 C ATOM 23 C LIG 1 -8.797 0.112 1.228 0.00 0.00 +0.175 C ATOM 24 O LIG 1 -9.656 1.099 0.640 0.00 0.00 -0.377 OA ATOM 25 C LIG 1 -9.794 0.855 -0.767 0.00 0.00 +0.175 C ATOM 26 C LIG 1 -8.427 0.889 -1.472 0.00 0.00 +0.112 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 16 18 ENDBRANCH 1 13 BRANCH 6 27 ATOM 27 C LIG 1 4.914 -0.126 1.183 0.00 0.00 -0.017 A ATOM 28 C LIG 1 6.047 -0.140 0.352 0.00 0.00 +0.013 A ATOM 29 C LIG 1 6.868 0.996 0.178 0.00 0.00 -0.027 A ATOM 30 C LIG 1 6.526 2.176 0.869 0.00 0.00 +0.055 A ATOM 31 C LIG 1 5.398 2.198 1.702 0.00 0.00 +0.020 A ATOM 32 C LIG 1 4.604 1.061 1.857 0.00 0.00 +0.010 A BRANCH 29 33 ATOM 33 C LIG 1 8.081 0.914 -0.745 0.00 0.00 +0.014 C ATOM 34 C LIG 1 9.088 -0.135 -0.262 0.00 0.00 +0.012 C ATOM 35 C LIG 1 7.664 0.643 -2.194 0.00 0.00 +0.012 C ENDBRANCH 29 33 BRANCH 30 36 ATOM 36 C LIG 1 7.296 3.383 0.755 0.00 0.00 +0.099 C ATOM 37 N LIG 1 7.914 4.363 0.671 0.00 0.00 -0.191 NA ENDBRANCH 30 36 ENDBRANCH 6 27 TORSDOF 8