REMARK Name = BDB049129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.482 -2.885 -2.522 0.00 0.00 -0.326 N ATOM 2 C LIG 1 -2.285 -2.122 -1.667 0.00 0.00 +0.034 A ATOM 3 C LIG 1 -2.346 -2.386 -0.271 0.00 0.00 -0.020 A ATOM 4 C LIG 1 -3.117 -1.551 0.570 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -3.871 -0.503 0.046 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -3.881 -0.276 -1.321 0.00 0.00 +0.012 A ATOM 7 C LIG 1 -1.564 -3.547 0.355 0.00 0.00 -0.007 C ATOM 8 C LIG 1 -0.341 -2.982 1.107 0.00 0.00 +0.016 C ATOM 9 C LIG 1 -2.421 -4.359 1.354 0.00 0.00 +0.016 C ATOM 10 C LIG 1 -1.120 -4.527 -0.744 0.00 0.00 +0.030 C ATOM 11 C LIG 1 -3.099 -1.079 -2.156 0.00 0.00 +0.024 A ATOM 12 C LIG 1 -0.503 -3.784 -1.910 0.00 0.00 +0.106 C ENDROOT BRANCH 5 13 ATOM 13 C LIG 1 -4.643 0.385 0.957 0.00 0.00 +0.117 C ATOM 14 N LIG 1 -5.630 -0.025 1.705 0.00 0.00 -0.084 NA BRANCH 13 15 ATOM 15 C LIG 1 -4.264 1.837 1.015 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -5.207 2.770 1.469 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -4.887 4.128 1.528 0.00 0.00 +0.001 A ATOM 18 C LIG 1 -3.621 4.564 1.140 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -2.673 3.643 0.698 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -2.990 2.283 0.639 0.00 0.00 +0.010 A ENDBRANCH 13 15 BRANCH 14 21 ATOM 21 O LIG 1 -5.911 -1.387 1.519 0.00 0.00 -0.397 OA ATOM 22 C LIG 1 -6.995 -1.742 2.366 0.00 0.00 +0.313 C ENDBRANCH 14 21 ENDBRANCH 5 13 BRANCH 1 23 ATOM 23 C LIG 1 -1.156 -2.439 -3.896 0.00 0.00 +0.146 C BRANCH 23 24 ATOM 24 C LIG 1 -0.016 -1.407 -3.954 0.00 0.00 +0.248 C BRANCH 24 25 ATOM 25 O LIG 1 -0.487 -0.108 -3.569 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 2.393 1.983 -1.415 0.00 0.00 -0.044 A ATOM 27 C LIG 1 1.307 1.380 -0.765 0.00 0.00 +0.007 A ATOM 28 C LIG 1 0.347 0.681 -1.495 0.00 0.00 +0.046 A ATOM 29 C LIG 1 0.476 0.570 -2.876 0.00 0.00 +0.121 A ATOM 30 C LIG 1 1.538 1.177 -3.542 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.500 1.876 -2.810 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 3.449 2.715 -0.615 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 C LIG 1 4.463 1.753 0.019 0.00 0.00 +0.230 C BRANCH 33 34 ATOM 34 C LIG 1 5.726 2.563 0.335 0.00 0.00 +0.337 C ATOM 35 O LIG 1 6.654 2.704 -0.453 0.00 0.00 -0.248 OA BRANCH 34 36 ATOM 36 O LIG 1 5.665 3.115 1.579 0.00 0.00 -0.463 OA BRANCH 36 38 ATOM 37 C LIG 1 7.867 2.995 2.578 0.00 0.00 +0.048 C ATOM 38 C LIG 1 6.801 3.894 1.980 0.00 0.00 +0.229 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 3.860 1.127 1.156 0.00 0.00 -0.365 OA BRANCH 39 40 ATOM 40 C LIG 1 4.587 -0.012 1.609 0.00 0.00 +0.157 C ATOM 41 C LIG 1 3.852 -0.603 2.796 0.00 0.00 +0.034 C ENDBRANCH 39 40 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14