REMARK Name = BDB041420 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.444 -1.440 -1.293 0.00 0.00 -0.039 A ATOM 2 C LIG 1 1.295 -1.893 -2.609 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.244 -1.428 -3.441 0.00 0.00 -0.010 A ATOM 4 C LIG 1 -0.675 -0.513 -2.917 0.00 0.00 +0.024 A ATOM 5 S LIG 1 -1.836 -0.067 -4.124 0.00 0.00 -0.096 S ATOM 6 C LIG 1 -1.151 -1.094 -5.293 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -0.597 -0.061 -1.576 0.00 0.00 -0.019 A ATOM 8 C LIG 1 -0.053 -1.760 -4.807 0.00 0.00 +0.016 A ATOM 9 C LIG 1 0.490 -0.537 -0.806 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 2.564 -1.905 -0.361 0.00 0.00 +0.060 C BRANCH 10 21 ATOM 11 C LIG 1 4.086 0.274 -1.965 0.00 0.00 +0.046 C ATOM 12 C LIG 1 4.070 0.234 -0.463 0.00 0.00 -0.017 A ATOM 13 C LIG 1 4.758 1.230 0.272 0.00 0.00 +0.116 A ATOM 14 N LIG 1 5.519 2.283 -0.172 0.00 0.00 -0.129 NA ATOM 15 N LIG 1 5.967 2.950 0.882 0.00 0.00 -0.065 NA ATOM 16 N LIG 1 5.491 2.334 1.978 0.00 0.00 -0.247 N ATOM 17 C LIG 1 5.817 2.861 3.276 0.00 0.00 +0.175 C ATOM 18 C LIG 1 4.729 1.241 1.661 0.00 0.00 +0.089 A ATOM 19 C LIG 1 4.035 0.297 2.414 0.00 0.00 +0.030 A ATOM 20 C LIG 1 3.352 -0.689 1.698 0.00 0.00 +0.007 A ATOM 21 C LIG 1 3.350 -0.744 0.283 0.00 0.00 -0.034 A ENDBRANCH 10 21 BRANCH 10 22 ATOM 22 C LIG 1 3.563 -2.954 -0.885 0.00 0.00 +0.133 C BRANCH 22 23 ATOM 23 C LIG 1 2.974 -4.340 -0.828 0.00 0.00 +0.306 C ATOM 24 O LIG 1 2.418 -4.888 -1.767 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 3.113 -4.936 0.378 0.00 0.00 -0.481 OA ATOM 26 H LIG 1 3.610 -4.414 1.035 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 10 22 ENDBRANCH 1 10 BRANCH 7 27 ATOM 27 C LIG 1 -1.562 0.945 -0.967 0.00 0.00 +0.121 C BRANCH 27 28 ATOM 28 N LIG 1 -1.958 0.630 0.416 0.00 0.00 -0.286 NA ATOM 29 C LIG 1 -2.782 -0.588 0.590 0.00 0.00 +0.098 C ATOM 30 C LIG 1 -3.714 -1.001 -0.564 0.00 0.00 +0.028 C ATOM 31 C LIG 1 -3.560 -0.566 1.911 0.00 0.00 +0.126 C ATOM 32 C LIG 1 -3.601 -1.848 2.724 0.00 0.00 +0.053 C ATOM 33 C LIG 1 -2.837 -0.668 3.239 0.00 0.00 +0.053 C ATOM 34 O LIG 1 -4.823 0.143 1.932 0.00 0.00 -0.482 OA ATOM 35 C LIG 1 -4.940 1.360 1.318 0.00 0.00 +0.144 A ATOM 36 C LIG 1 -3.901 2.180 0.874 0.00 0.00 +0.101 A ATOM 37 N LIG 1 -4.121 3.357 0.220 0.00 0.00 -0.213 NA ATOM 38 C LIG 1 -5.402 3.709 0.035 0.00 0.00 +0.213 A ATOM 39 C LIG 1 -6.496 2.987 0.450 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -6.253 1.786 1.106 0.00 0.00 +0.053 A ATOM 41 C LIG 1 -2.458 1.820 1.118 0.00 0.00 +0.144 C BRANCH 38 42 ATOM 42 O LIG 1 -5.561 4.886 -0.618 0.00 0.00 -0.492 OA ATOM 43 H LIG 1 -4.628 5.121 -0.767 0.00 0.00 +0.294 HD ENDBRANCH 38 42 ENDBRANCH 27 28 ENDBRANCH 7 27 TORSDOF 8