REMARK Name = BDB050104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.320 1.336 0.485 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.506 2.542 -0.421 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.707 3.447 -0.040 0.00 0.00 +0.076 C ATOM 4 N LIG 1 -4.884 2.619 0.314 0.00 0.00 -0.303 NA ATOM 5 H LIG 1 -5.081 1.950 -0.432 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.545 1.854 1.540 0.00 0.00 +0.107 C ATOM 7 C LIG 1 -4.330 2.841 2.717 0.00 0.00 +0.131 C ATOM 8 N LIG 1 -3.292 3.846 2.429 0.00 0.00 -0.298 N ATOM 9 C LIG 1 -2.552 4.486 3.413 0.00 0.00 +0.213 C ATOM 10 O LIG 1 -1.839 5.463 3.180 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -2.606 3.897 4.800 0.00 0.00 +0.109 C ATOM 12 C LIG 1 -3.357 4.450 1.094 0.00 0.00 +0.126 C ATOM 13 C LIG 1 -3.305 1.003 1.351 0.00 0.00 +0.037 C ENDROOT BRANCH 1 17 ATOM 14 C LIG 1 1.466 -0.726 0.250 0.00 0.00 +0.121 A ATOM 15 C LIG 1 0.785 -0.379 -0.913 0.00 0.00 +0.046 A ATOM 16 C LIG 1 -0.442 0.305 -0.839 0.00 0.00 +0.012 A ATOM 17 C LIG 1 -1.012 0.641 0.396 0.00 0.00 -0.021 A ATOM 18 C LIG 1 -0.279 0.346 1.553 0.00 0.00 +0.012 A ATOM 19 C LIG 1 0.933 -0.344 1.480 0.00 0.00 +0.046 A BRANCH 14 20 ATOM 20 O LIG 1 2.641 -1.412 0.346 0.00 0.00 -0.492 OA BRANCH 20 21 ATOM 21 C LIG 1 3.265 -1.909 -0.836 0.00 0.00 +0.231 C BRANCH 21 22 ATOM 22 C LIG 1 4.240 -0.880 -1.394 0.00 0.00 +0.069 C BRANCH 22 23 ATOM 23 C LIG 1 5.134 -1.491 -2.466 0.00 0.00 +0.163 C BRANCH 23 24 ATOM 24 O LIG 1 5.853 -0.502 -3.203 0.00 0.00 -0.375 OA BRANCH 24 25 ATOM 25 C LIG 1 6.910 0.134 -2.472 0.00 0.00 +0.198 C BRANCH 25 27 ATOM 26 C LIG 1 8.793 -0.848 -1.058 0.00 0.00 +0.125 A ATOM 27 C LIG 1 8.116 -0.761 -2.289 0.00 0.00 +0.020 A ATOM 28 C LIG 1 8.604 -1.483 -3.394 0.00 0.00 +0.009 A ATOM 29 C LIG 1 9.731 -2.293 -3.276 0.00 0.00 +0.001 A ATOM 30 C LIG 1 10.388 -2.387 -2.053 0.00 0.00 +0.004 A ATOM 31 C LIG 1 9.921 -1.670 -0.948 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 8.997 -0.079 1.194 0.00 0.00 +0.277 C ATOM 33 O LIG 1 8.270 -0.110 -0.029 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 14 20 ENDBRANCH 1 17 BRANCH 13 34 ATOM 34 C LIG 1 -3.212 -0.181 2.253 0.00 0.00 +0.245 C ATOM 35 N LIG 1 -3.389 -1.431 1.656 0.00 0.00 -0.290 N ATOM 36 O LIG 1 -2.972 0.019 3.441 0.00 0.00 -0.270 OA BRANCH 35 37 ATOM 37 C LIG 1 -2.923 -2.662 2.271 0.00 0.00 +0.077 C ATOM 38 C LIG 1 -3.542 -3.193 3.533 0.00 0.00 +0.024 C ATOM 39 C LIG 1 -2.095 -2.792 3.517 0.00 0.00 +0.024 C ENDBRANCH 35 37 BRANCH 35 40 ATOM 40 C LIG 1 -4.428 -1.618 0.630 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 -4.005 -1.397 -0.803 0.00 0.00 +0.015 A ATOM 42 C LIG 1 -4.757 -0.591 -1.675 0.00 0.00 +0.146 A ATOM 43 C LIG 1 -4.328 -0.408 -2.997 0.00 0.00 +0.080 A ATOM 44 C LIG 1 -5.068 0.493 -3.944 0.00 0.00 +0.069 C ATOM 45 N LIG 1 -3.245 -1.051 -3.502 0.00 0.00 -0.257 NA ATOM 46 C LIG 1 -2.561 -1.865 -2.668 0.00 0.00 +0.111 A ATOM 47 C LIG 1 -2.893 -2.062 -1.335 0.00 0.00 +0.028 A BRANCH 42 48 ATOM 48 O LIG 1 -5.854 0.089 -1.202 0.00 0.00 -0.493 OA ATOM 49 C LIG 1 -7.049 -0.674 -1.396 0.00 0.00 +0.277 C ENDBRANCH 42 48 ENDBRANCH 40 41 ENDBRANCH 35 40 ENDBRANCH 13 34 TORSDOF 14