REMARK Name = BDB061415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.026 -1.110 -0.007 0.00 0.00 -0.039 C ATOM 2 C LIG 1 2.658 -0.332 0.808 0.00 0.00 +0.051 C ATOM 3 C LIG 1 2.672 -2.461 -0.382 0.00 0.00 +0.027 C ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 3.351 0.529 1.726 0.00 0.00 +0.264 C ATOM 5 N LIG 1 2.832 1.751 1.761 0.00 0.00 -0.202 NA ATOM 6 O LIG 1 4.303 0.051 2.342 0.00 0.00 -0.268 OA BRANCH 5 7 ATOM 7 C LIG 1 3.349 2.583 2.844 0.00 0.00 +0.113 C BRANCH 7 8 ATOM 8 C LIG 1 3.932 3.335 4.038 0.00 0.00 +0.001 C BRANCH 8 9 ATOM 9 C LIG 1 4.731 3.639 5.304 0.00 0.00 -0.071 C BRANCH 9 10 ATOM 10 N LIG 1 5.656 3.388 6.417 0.00 0.00 +0.387 N ATOM 11 C LIG 1 4.968 3.467 7.713 0.00 0.00 -0.096 C ATOM 12 C LIG 1 6.796 4.313 6.381 0.00 0.00 -0.096 C BRANCH 10 13 ATOM 13 C LIG 1 6.103 2.002 6.146 0.00 0.00 -0.073 C BRANCH 13 14 ATOM 14 C LIG 1 6.314 0.606 5.516 0.00 0.00 -0.024 C BRANCH 14 15 ATOM 15 C LIG 1 6.283 -0.643 4.612 0.00 0.00 -0.024 C BRANCH 15 16 ATOM 16 C LIG 1 6.085 -1.748 3.545 0.00 0.00 -0.073 C BRANCH 16 17 ATOM 17 N LIG 1 5.859 -2.740 2.476 0.00 0.00 +0.387 N ATOM 18 C LIG 1 6.922 -3.765 2.558 0.00 0.00 -0.096 C ATOM 19 C LIG 1 4.559 -3.403 2.677 0.00 0.00 -0.096 C BRANCH 17 20 ATOM 20 C LIG 1 5.930 -2.085 1.158 0.00 0.00 -0.072 C BRANCH 20 21 ATOM 21 C LIG 1 6.058 -1.386 -0.212 0.00 0.00 -0.002 C BRANCH 21 22 ATOM 22 C LIG 1 6.180 -0.677 -1.572 0.00 0.00 +0.107 C ATOM 23 N LIG 1 6.297 -0.000 -2.861 0.00 0.00 -0.131 NA ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 5 7 ENDBRANCH 2 4 BRANCH 1 24 ATOM 24 C LIG 1 0.672 -0.863 -0.323 0.00 0.00 +0.027 C BRANCH 24 25 ATOM 25 C LIG 1 -0.811 -0.592 -0.641 0.00 0.00 +0.030 C BRANCH 25 27 ATOM 26 C LIG 1 -3.560 -0.105 -1.144 0.00 0.00 -0.048 C ATOM 27 C LIG 1 -2.302 -0.325 -0.928 0.00 0.00 -0.034 C ATOM 28 C LIG 1 -4.539 0.008 0.033 0.00 0.00 +0.026 C BRANCH 26 29 ATOM 29 C LIG 1 -4.075 -0.145 -2.460 0.00 0.00 +0.026 C BRANCH 29 30 ATOM 30 C LIG 1 -4.713 -0.193 -3.863 0.00 0.00 +0.052 C BRANCH 30 31 ATOM 31 C LIG 1 -5.372 -0.241 -5.121 0.00 0.00 +0.188 C BRANCH 31 32 ATOM 32 C LIG 1 -6.765 -0.637 -5.241 0.00 0.00 -0.005 C ATOM 33 C LIG 1 -7.391 -1.052 -6.593 0.00 0.00 -0.006 C BRANCH 32 34 ATOM 34 C LIG 1 -7.609 -0.700 -4.100 0.00 0.00 +0.030 C BRANCH 34 35 ATOM 35 C LIG 1 -8.482 -0.765 -2.831 0.00 0.00 +0.030 C BRANCH 35 36 ATOM 36 C LIG 1 -9.324 -0.829 -1.539 0.00 0.00 -0.034 C ATOM 37 C LIG 1 -10.019 -0.884 -0.446 0.00 0.00 -0.048 C ATOM 38 C LIG 1 -10.015 -2.165 0.399 0.00 0.00 +0.026 C ATOM 39 C LIG 1 -10.804 0.347 0.026 0.00 0.00 +0.026 C ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 O LIG 1 -4.575 -0.236 -6.273 0.00 0.00 -0.448 OA BRANCH 40 42 ATOM 41 C LIG 1 -3.927 1.028 -8.235 0.00 0.00 +0.121 C ATOM 42 C LIG 1 -4.780 0.906 -6.976 0.00 0.00 +0.318 C ATOM 43 O LIG 1 -5.472 1.878 -6.734 0.00 0.00 -0.250 OA ENDBRANCH 40 42 ENDBRANCH 31 40 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 25