REMARK Name = BDB003030 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.527 -0.757 -1.640 0.00 0.00 +0.377 N ATOM 2 C LIG 1 -3.267 -2.070 -1.894 0.00 0.00 -0.092 C ATOM 3 C LIG 1 -2.369 -0.041 -2.987 0.00 0.00 -0.092 C ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -3.295 0.151 -0.635 0.00 0.00 -0.057 C BRANCH 4 5 ATOM 5 C LIG 1 -4.649 0.724 -1.120 0.00 0.00 +0.090 C BRANCH 5 6 ATOM 6 N LIG 1 -5.659 -0.319 -1.333 0.00 0.00 -0.297 N BRANCH 6 7 ATOM 7 C LIG 1 -6.426 -0.222 -2.490 0.00 0.00 +0.218 A ATOM 8 N LIG 1 -7.536 -0.967 -2.601 0.00 0.00 -0.223 NA ATOM 9 C LIG 1 -8.252 -0.882 -3.740 0.00 0.00 +0.116 A ATOM 10 C LIG 1 -7.894 -0.091 -4.798 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -6.733 0.612 -4.621 0.00 0.00 +0.116 A ATOM 12 N LIG 1 -5.984 0.548 -3.499 0.00 0.00 -0.223 NA ENDBRANCH 6 7 BRANCH 6 13 ATOM 13 C LIG 1 -6.317 -0.925 -0.165 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 C LIG 1 -6.961 0.087 0.760 0.00 0.00 -0.030 A ATOM 15 C LIG 1 -6.404 0.361 2.017 0.00 0.00 +0.009 A ATOM 16 C LIG 1 -6.996 1.302 2.863 0.00 0.00 +0.046 A ATOM 17 C LIG 1 -8.156 1.977 2.480 0.00 0.00 +0.120 A ATOM 18 C LIG 1 -8.722 1.704 1.235 0.00 0.00 +0.046 A ATOM 19 C LIG 1 -8.129 0.765 0.383 0.00 0.00 +0.009 A BRANCH 17 20 ATOM 20 O LIG 1 -8.630 2.868 3.402 0.00 0.00 -0.495 OA ATOM 21 C LIG 1 -9.880 3.484 3.118 0.00 0.00 +0.277 C ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 6 13 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -1.098 -1.040 -1.112 0.00 0.00 -0.076 C BRANCH 22 23 ATOM 23 C LIG 1 -1.074 -1.726 0.256 0.00 0.00 -0.018 C BRANCH 23 24 ATOM 24 C LIG 1 0.323 -2.209 0.669 0.00 0.00 -0.002 C BRANCH 24 25 ATOM 25 C LIG 1 1.177 -1.184 1.425 0.00 0.00 -0.000 C BRANCH 25 26 ATOM 26 C LIG 1 1.714 -0.001 0.619 0.00 0.00 -0.000 C BRANCH 26 27 ATOM 27 C LIG 1 2.533 -0.359 -0.625 0.00 0.00 -0.000 C BRANCH 27 28 ATOM 28 C LIG 1 3.744 -1.267 -0.382 0.00 0.00 -0.000 C BRANCH 28 29 ATOM 29 C LIG 1 4.791 -0.648 0.547 0.00 0.00 -0.000 C BRANCH 29 30 ATOM 30 C LIG 1 6.009 -1.565 0.693 0.00 0.00 -0.000 C BRANCH 30 31 ATOM 31 C LIG 1 7.048 -1.038 1.687 0.00 0.00 -0.000 C BRANCH 31 32 ATOM 32 C LIG 1 7.746 0.239 1.214 0.00 0.00 -0.000 C BRANCH 32 33 ATOM 33 C LIG 1 8.835 0.669 2.199 0.00 0.00 -0.000 C BRANCH 33 34 ATOM 34 C LIG 1 9.518 1.982 1.813 0.00 0.00 -0.000 C BRANCH 34 35 ATOM 35 C LIG 1 10.272 1.996 0.477 0.00 0.00 -0.000 C BRANCH 35 37 ATOM 36 C LIG 1 11.208 -0.292 -0.175 0.00 0.00 +0.004 C ATOM 37 C LIG 1 11.497 1.079 0.419 0.00 0.00 -0.003 C ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 22