REMARK Name = BDB034072 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.712 -2.584 -1.446 0.00 0.00 +0.162 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.457 -3.631 -2.548 0.00 0.00 +0.021 C ATOM 3 C LIG 1 1.775 -4.186 -3.131 0.00 0.00 +0.021 C ATOM 4 C LIG 1 1.637 -5.610 -3.674 0.00 0.00 +0.081 C ATOM 5 N LIG 1 0.323 -5.814 -4.270 0.00 0.00 -0.316 NA ATOM 6 H LIG 1 0.285 -6.719 -4.739 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.750 -5.732 -3.277 0.00 0.00 +0.081 C ATOM 8 C LIG 1 -0.446 -4.790 -2.104 0.00 0.00 +0.021 C ENDBRANCH 1 2 BRANCH 1 9 ATOM 9 C LIG 1 -0.588 -1.825 -1.088 0.00 0.00 +0.234 C ATOM 10 N LIG 1 -1.042 -0.966 -2.069 0.00 0.00 -0.302 N ATOM 11 H LIG 1 -0.320 -0.599 -2.681 0.00 0.00 +0.150 HD ATOM 12 O LIG 1 -1.178 -2.020 -0.025 0.00 0.00 -0.274 OA BRANCH 10 13 ATOM 13 C LIG 1 -2.159 -0.042 -1.832 0.00 0.00 +0.159 C BRANCH 13 14 ATOM 14 C LIG 1 -1.618 1.123 -0.955 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -2.544 1.853 -0.254 0.00 0.00 -0.302 N ATOM 16 H LIG 1 -3.461 1.456 -0.072 0.00 0.00 +0.150 HD ATOM 17 O LIG 1 -0.427 1.442 -0.979 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -2.161 2.915 0.669 0.00 0.00 +0.159 C BRANCH 18 19 ATOM 19 C LIG 1 -3.359 3.180 1.602 0.00 0.00 +0.231 C ATOM 20 O LIG 1 -4.430 2.583 1.494 0.00 0.00 -0.274 OA ATOM 21 N LIG 1 -3.178 4.100 2.593 0.00 0.00 -0.328 N ATOM 22 H LIG 1 -3.935 4.196 3.259 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -2.254 4.383 2.897 0.00 0.00 +0.145 HD ENDBRANCH 18 19 BRANCH 18 24 ATOM 24 C LIG 1 -1.624 4.177 -0.029 0.00 0.00 +0.034 C BRANCH 24 25 ATOM 25 C LIG 1 -2.384 4.664 -1.284 0.00 0.00 -0.015 C ATOM 26 C LIG 1 -1.622 5.838 -1.913 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -3.821 5.087 -0.987 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 15 18 ENDBRANCH 13 14 BRANCH 13 28 ATOM 28 C LIG 1 -3.429 -0.752 -1.334 0.00 0.00 +0.032 C BRANCH 28 29 ATOM 29 C LIG 1 -4.708 -0.122 -1.903 0.00 0.00 +0.003 C BRANCH 29 30 ATOM 30 C LIG 1 -5.960 -0.741 -1.276 0.00 0.00 +0.015 C BRANCH 30 31 ATOM 31 C LIG 1 -7.231 -0.128 -1.865 0.00 0.00 +0.077 C BRANCH 31 32 ATOM 32 N LIG 1 -8.423 -0.682 -1.236 0.00 0.00 -0.330 NA ATOM 33 H LIG 1 -8.409 -1.699 -1.301 0.00 0.00 +0.118 HD ATOM 34 H LIG 1 -8.412 -0.467 -0.239 0.00 0.00 +0.118 HD ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 13 28 ENDBRANCH 10 13 ENDBRANCH 1 9 BRANCH 1 36 ATOM 35 C LIG 1 2.491 -2.928 0.252 0.00 0.00 +0.234 C ATOM 36 N LIG 1 1.217 -3.175 -0.206 0.00 0.00 -0.302 N ATOM 37 H LIG 1 0.497 -3.451 0.455 0.00 0.00 +0.150 HD ATOM 38 O LIG 1 3.348 -2.374 -0.437 0.00 0.00 -0.274 OA BRANCH 35 39 ATOM 39 C LIG 1 2.764 -3.386 1.698 0.00 0.00 +0.165 C BRANCH 39 41 ATOM 40 C LIG 1 4.780 -4.027 2.984 0.00 0.00 +0.213 C ATOM 41 N LIG 1 4.205 -3.362 1.929 0.00 0.00 -0.304 N ATOM 42 H LIG 1 4.716 -2.609 1.476 0.00 0.00 +0.149 HD ATOM 43 O LIG 1 4.152 -4.793 3.708 0.00 0.00 -0.276 OA BRANCH 40 45 ATOM 44 C LIG 1 6.848 -4.361 4.387 0.00 0.00 +0.013 C ATOM 45 C LIG 1 6.260 -3.736 3.134 0.00 0.00 +0.092 C ENDBRANCH 40 45 ENDBRANCH 39 41 BRANCH 39 46 ATOM 46 C LIG 1 1.982 -2.538 2.716 0.00 0.00 +0.094 C BRANCH 46 47 ATOM 47 C LIG 1 2.283 -1.073 2.586 0.00 0.00 +0.082 A ATOM 48 S LIG 1 1.112 -0.009 1.921 0.00 0.00 -0.072 S ATOM 49 C LIG 1 2.236 1.289 2.015 0.00 0.00 +0.039 A ATOM 50 C LIG 1 3.411 0.830 2.608 0.00 0.00 +0.078 A ATOM 51 C LIG 1 4.465 1.742 2.807 0.00 0.00 +0.029 A ATOM 52 C LIG 1 4.320 3.075 2.400 0.00 0.00 +0.006 A ATOM 53 C LIG 1 3.142 3.523 1.791 0.00 0.00 -0.044 A ATOM 54 C LIG 1 2.084 2.620 1.593 0.00 0.00 +0.021 A ATOM 55 N LIG 1 3.422 -0.516 2.939 0.00 0.00 -0.244 NA BRANCH 53 56 ATOM 56 C LIG 1 3.029 4.972 1.343 0.00 0.00 +0.013 C ATOM 57 C LIG 1 1.880 5.693 2.051 0.00 0.00 +0.012 C ATOM 58 C LIG 1 2.883 5.076 -0.178 0.00 0.00 +0.012 C ENDBRANCH 53 56 ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 35 39 ENDBRANCH 1 36 TORSDOF 20