REMARK Name = BDB056126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.591 0.072 -0.526 0.00 0.00 +0.159 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.774 0.136 0.147 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.777 0.536 -0.719 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.052 0.679 -1.686 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.544 -0.440 1.211 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.211 0.428 -0.343 0.00 0.00 +0.161 C BRANCH 6 8 ATOM 7 C LIG 1 4.316 1.586 1.526 0.00 0.00 +0.230 C ATOM 8 N LIG 1 4.089 0.417 0.823 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.054 -0.428 1.380 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 3.961 2.692 1.121 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 5.015 1.378 2.890 0.00 0.00 +0.137 C ATOM 12 C LIG 1 3.926 1.258 3.956 0.00 0.00 +0.034 C BRANCH 11 14 ATOM 13 C LIG 1 6.613 2.481 4.393 0.00 0.00 +0.101 C ATOM 14 N LIG 1 5.961 2.489 3.097 0.00 0.00 -0.309 NA ATOM 15 H LIG 1 5.465 3.370 2.947 0.00 0.00 +0.122 HD ENDBRANCH 11 14 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.649 -0.582 -1.429 0.00 0.00 +0.012 C ATOM 17 C LIG 1 4.994 -0.174 -2.037 0.00 0.00 +0.009 C ATOM 18 C LIG 1 3.722 -2.027 -0.926 0.00 0.00 +0.009 C ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 19 ATOM 19 C LIG 1 -0.780 -1.176 -1.412 0.00 0.00 +0.234 C ATOM 20 N LIG 1 -1.813 -1.997 -1.026 0.00 0.00 -0.307 N ATOM 21 H LIG 1 -2.382 -1.757 -0.225 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 -0.086 -1.383 -2.407 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 -2.179 -3.190 -1.776 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -2.819 -4.221 -0.859 0.00 0.00 -0.024 A ATOM 25 C LIG 1 -3.982 -4.922 -1.235 0.00 0.00 -0.042 A ATOM 26 C LIG 1 -4.537 -5.866 -0.356 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -3.929 -6.146 0.867 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -2.757 -5.489 1.225 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.672 -4.664 -2.551 0.00 0.00 +0.035 C ATOM 30 C LIG 1 -3.753 -4.002 -3.574 0.00 0.00 +0.007 C ATOM 31 C LIG 1 -2.203 -4.538 0.367 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -3.079 -2.786 -2.955 0.00 0.00 +0.027 C ENDBRANCH 20 23 ENDBRANCH 1 19 BRANCH 1 33 ATOM 33 C LIG 1 -1.606 1.149 -0.926 0.00 0.00 +0.033 C BRANCH 33 34 ATOM 34 C LIG 1 -1.571 2.350 0.024 0.00 0.00 +0.023 C BRANCH 34 35 ATOM 35 C LIG 1 -2.603 3.405 -0.375 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -2.576 4.502 0.587 0.00 0.00 -0.355 N ATOM 37 H LIG 1 -1.621 4.801 0.781 0.00 0.00 +0.162 HD BRANCH 36 38 ATOM 38 C LIG 1 -3.387 5.601 0.473 0.00 0.00 +0.220 C ATOM 39 N LIG 1 -2.866 6.771 0.656 0.00 0.00 -0.060 NA BRANCH 39 40 ATOM 40 N LIG 1 -3.661 7.850 0.532 0.00 0.00 +0.156 N ATOM 41 O LIG 1 -4.833 7.817 0.947 0.00 0.00 -0.106 OA ATOM 42 O LIG 1 -3.169 8.865 0.021 0.00 0.00 -0.106 OA ENDBRANCH 39 40 BRANCH 38 43 ATOM 43 N LIG 1 -4.673 5.249 0.183 0.00 0.00 -0.368 N ATOM 44 H LIG 1 -4.959 4.409 0.675 0.00 0.00 +0.159 HD ATOM 45 H LIG 1 -5.348 5.994 0.359 0.00 0.00 +0.159 HD ENDBRANCH 38 43 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 15