REMARK Name = BDB020886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.278 -2.128 0.471 0.00 0.00 +0.233 C ATOM 2 N LIG 1 -1.931 -1.950 0.153 0.00 0.00 -0.299 N ATOM 3 C LIG 1 -1.362 -0.751 -0.461 0.00 0.00 +0.122 C ATOM 4 C LIG 1 0.066 -0.439 0.016 0.00 0.00 +0.112 C ATOM 5 C LIG 1 0.834 -1.710 0.445 0.00 0.00 +0.089 C ATOM 6 C LIG 1 0.325 -2.931 -0.320 0.00 0.00 +0.042 C ATOM 7 C LIG 1 -1.138 -3.176 0.032 0.00 0.00 +0.109 C ATOM 8 O LIG 1 -3.721 -3.254 0.733 0.00 0.00 -0.274 OA ENDROOT BRANCH 5 9 ATOM 9 N LIG 1 2.280 -1.557 0.341 0.00 0.00 -0.296 N ATOM 10 H LIG 1 2.606 -1.284 -0.581 0.00 0.00 +0.151 HD ATOM 11 C LIG 1 3.151 -2.358 1.033 0.00 0.00 +0.302 C ATOM 12 N LIG 1 4.486 -2.117 0.759 0.00 0.00 -0.286 N ATOM 13 C LIG 1 4.976 -0.961 -0.002 0.00 0.00 +0.110 C ATOM 14 C LIG 1 6.441 -0.633 0.291 0.00 0.00 +0.026 C ATOM 15 C LIG 1 7.330 -1.840 0.061 0.00 0.00 -0.026 C ATOM 16 C LIG 1 8.270 -1.829 -1.129 0.00 0.00 +0.007 C ATOM 17 C LIG 1 8.822 -1.660 0.253 0.00 0.00 +0.007 C ATOM 18 C LIG 1 6.704 -3.172 0.442 0.00 0.00 +0.026 C ATOM 19 C LIG 1 5.492 -2.994 1.358 0.00 0.00 +0.110 C ATOM 20 O LIG 1 2.768 -3.208 1.830 0.00 0.00 -0.253 OA ENDBRANCH 5 9 BRANCH 4 21 ATOM 21 C LIG 1 0.742 0.338 -1.110 0.00 0.00 +0.220 C ATOM 22 N LIG 1 0.322 1.647 -1.218 0.00 0.00 -0.311 N ATOM 23 H LIG 1 -0.168 2.065 -0.438 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 1.556 -0.168 -1.880 0.00 0.00 -0.275 OA BRANCH 22 25 ATOM 25 C LIG 1 0.913 2.553 -2.179 0.00 0.00 +0.139 C BRANCH 25 26 ATOM 26 C LIG 1 2.079 3.298 -1.584 0.00 0.00 -0.030 A ATOM 27 C LIG 1 1.897 4.544 -0.970 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.983 5.229 -0.420 0.00 0.00 +0.005 A ATOM 29 C LIG 1 4.269 4.675 -0.458 0.00 0.00 -0.034 A ATOM 30 C LIG 1 4.451 3.425 -1.064 0.00 0.00 +0.005 A ATOM 31 C LIG 1 3.367 2.743 -1.621 0.00 0.00 +0.005 A BRANCH 29 32 ATOM 32 C LIG 1 5.446 5.427 0.107 0.00 0.00 +0.113 C BRANCH 32 33 ATOM 33 N LIG 1 6.135 6.187 -0.928 0.00 0.00 -0.326 NA ATOM 34 H LIG 1 6.425 5.548 -1.666 0.00 0.00 +0.119 HD ATOM 35 H LIG 1 5.466 6.820 -1.366 0.00 0.00 +0.119 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 4 21 BRANCH 1 36 ATOM 36 C LIG 1 -4.256 -0.922 0.540 0.00 0.00 +0.141 C BRANCH 36 37 ATOM 37 N LIG 1 -4.314 -0.261 -0.789 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -4.391 -0.995 -1.498 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -5.437 0.675 -0.972 0.00 0.00 +0.054 C ATOM 40 C LIG 1 -5.223 1.444 -2.294 0.00 0.00 +0.019 C ATOM 41 C LIG 1 -5.933 0.783 -3.470 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -7.447 0.732 -3.254 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -7.848 0.672 -1.778 0.00 0.00 +0.002 C ATOM 44 C LIG 1 -6.798 -0.054 -0.946 0.00 0.00 +0.019 C ENDBRANCH 37 39 ENDBRANCH 36 37 BRANCH 36 45 ATOM 45 C LIG 1 -3.919 0.025 1.708 0.00 0.00 +0.028 C BRANCH 45 46 ATOM 46 C LIG 1 -3.849 -0.650 3.087 0.00 0.00 +0.003 C BRANCH 46 47 ATOM 47 C LIG 1 -5.178 -1.266 3.533 0.00 0.00 +0.015 C BRANCH 47 48 ATOM 48 C LIG 1 -5.094 -1.775 4.973 0.00 0.00 +0.077 C BRANCH 48 49 ATOM 49 N LIG 1 -6.362 -2.361 5.395 0.00 0.00 -0.330 NA ATOM 50 H LIG 1 -7.112 -1.683 5.273 0.00 0.00 +0.118 HD ATOM 51 H LIG 1 -6.590 -3.146 4.785 0.00 0.00 +0.118 HD ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 14