diff --git a/test/ring_detection_test.py b/test/ring_detection_test.py new file mode 100644 index 00000000..5da2f100 --- /dev/null +++ b/test/ring_detection_test.py @@ -0,0 +1,31 @@ +from meeko import MoleculePreparation +from rdkit import Chem +import pathlib + +num_cycle_breaks = { + "adamantane": None, + "adamantane-stretched": None, + "cubane": None, + "oxabicyclo-2-2-2-octane": None, + "tricycle-6-5-5": None, + "tricycle-6-5-6": None, + "tricycle-6-5-6_B": None, + "tricycle-6-7-7": None, +} +workdir = pathlib.Path(__file__) +filenames = {name: str(workdir.parents[0] / "small_cycle_data" / ("%s.sdf" % name)) for name in num_cycle_breaks} +mk_prep = MoleculePreparation() #keep_equivalent_rings=True) + +def run(molname): + filename = filenames[molname] + mol = Chem.MolFromMolFile(filename, removeHs=False) + mk_prep.prepare(mol) + setup = mk_prep.setup + print(molname) + for ring in setup.rings: + print("len=%d" % len(ring), ring) + print() + +def test_all(): + for molname in num_cycle_breaks: + run(molname) diff --git a/test/small_cycle_data/adamantane-stretched.sdf b/test/small_cycle_data/adamantane-stretched.sdf new file mode 100644 index 00000000..e2a22288 --- /dev/null +++ b/test/small_cycle_data/adamantane-stretched.sdf @@ -0,0 +1,61 @@ + + RDKit 3D + + 27 29 0 0 0 0 0 0 0 0999 V2000 + -0.3058 -0.8913 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0005 0.3575 1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8160 0.1485 -0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8461 -0.2650 -1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1618 0.8038 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9346 1.1803 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0629 0.2693 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8181 -0.9865 0.3806 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5709 -1.4856 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1721 -1.5365 -0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0075 1.4297 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1002 -1.6458 1.7716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2630 -0.7131 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.6846 0.6664 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3869 1.0415 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5272 -0.6772 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4416 -0.4247 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3956 1.7232 -1.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7958 0.5046 -2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3981 2.1881 -0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6621 0.7707 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7677 0.2974 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6779 -2.5731 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9751 -2.3227 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5072 -1.8903 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5546 2.3855 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5788 1.6453 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 9 10 1 0 + 6 11 1 0 + 9 1 1 0 + 10 4 1 0 + 11 2 1 0 + 1 12 1 0 + 1 13 1 0 + 2 14 1 0 + 3 15 1 0 + 3 16 1 0 + 4 17 1 0 + 5 18 1 0 + 5 19 1 0 + 6 20 1 0 + 7 21 1 0 + 7 22 1 0 + 9 23 1 0 + 10 24 1 0 + 10 25 1 0 + 11 26 1 0 + 11 27 1 0 +M END diff --git a/test/small_cycle_data/adamantane.sdf b/test/small_cycle_data/adamantane.sdf new file mode 100644 index 00000000..38cd022e --- /dev/null +++ b/test/small_cycle_data/adamantane.sdf @@ -0,0 +1,59 @@ + + RDKit 3D + + 26 28 0 0 0 0 0 0 0 0999 V2000 + 0.0185 0.6173 1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0671 -0.2184 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4056 -1.5466 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5887 -1.2760 -0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0287 -0.5775 -1.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6698 0.6949 -1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3417 1.6020 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0787 0.9264 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6795 -0.3969 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7122 0.3153 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2819 1.5422 2.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5625 -0.0243 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8405 -0.3721 1.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1704 -1.8563 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2129 -2.2263 0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0318 -2.2294 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5975 -1.2650 -2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8800 -0.2779 -2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1050 1.2169 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0665 1.9373 -1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2385 2.4433 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8435 1.6024 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5365 -0.2844 -0.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0448 -0.8994 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.4599 1.1011 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2810 -0.5486 -0.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 8 9 1 0 + 6 10 1 0 + 8 1 1 0 + 9 4 1 0 + 10 2 1 0 + 1 11 1 0 + 1 12 1 0 + 2 13 1 0 + 3 14 1 0 + 3 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 7 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 +M END diff --git a/test/small_cycle_data/cubane.sdf b/test/small_cycle_data/cubane.sdf new file mode 100644 index 00000000..e8bea85e --- /dev/null +++ b/test/small_cycle_data/cubane.sdf @@ -0,0 +1,41 @@ + + RDKit 3D + + 16 20 0 0 0 0 0 0 0 0999 V2000 + -0.3684 0.4846 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2636 -0.0934 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5514 0.6489 -0.9477 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3407 1.2232 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2664 0.0872 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5517 -0.6671 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3436 -1.2238 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3672 -0.4602 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6583 0.8485 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3000 -0.1651 0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0204 1.2056 -1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6314 2.2236 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3000 0.1713 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9948 -1.1858 1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6257 -2.2218 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6793 -0.8760 -2.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 6 7 1 0 + 7 8 1 0 + 4 1 1 0 + 6 1 1 0 + 7 2 1 0 + 8 3 1 0 + 8 5 1 0 + 1 9 1 0 + 2 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 6 14 1 0 + 7 15 1 0 + 8 16 1 0 +M END diff --git a/test/small_cycle_data/oxabicyclo-2-2-2-octane.sdf b/test/small_cycle_data/oxabicyclo-2-2-2-octane.sdf new file mode 100644 index 00000000..cdd242c6 --- /dev/null +++ b/test/small_cycle_data/oxabicyclo-2-2-2-octane.sdf @@ -0,0 +1,46 @@ + + RDKit 3D + + 20 21 0 0 0 0 0 0 0 0999 V2000 + -0.2987 -0.3295 1.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0615 -0.4629 1.2619 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6543 -0.3302 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6177 0.2000 -0.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0504 1.4451 -0.3548 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6845 1.1147 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9960 -1.1782 0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4038 -0.8978 -1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6701 -0.6313 2.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4722 0.4397 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9821 -1.3024 -0.3769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0636 0.4415 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9362 2.0685 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5547 2.0515 -1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7647 1.0980 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4072 1.7659 1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9914 -2.2299 0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0660 -0.8256 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1698 -0.6300 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1689 -1.8069 -1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 1 7 1 0 + 7 8 1 0 + 8 4 1 0 + 6 1 1 0 + 1 9 1 0 + 3 10 1 0 + 3 11 1 0 + 4 12 1 0 + 5 13 1 0 + 5 14 1 0 + 6 15 1 0 + 6 16 1 0 + 7 17 1 0 + 7 18 1 0 + 8 19 1 0 + 8 20 1 0 +M END diff --git a/test/small_cycle_data/tricycle-6-5-5.sdf b/test/small_cycle_data/tricycle-6-5-5.sdf new file mode 100644 index 00000000..f6013a4d --- /dev/null +++ b/test/small_cycle_data/tricycle-6-5-5.sdf @@ -0,0 +1,67 @@ + + RDKit 3D + + 30 32 0 0 0 0 0 0 0 0999 V2000 + -3.2119 -0.5011 -0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.2046 -1.3907 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0196 -0.6788 0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6261 0.3393 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7059 1.3679 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9664 0.7972 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6964 0.7971 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2938 -0.3913 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2303 -1.4916 0.7564 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5491 -0.7618 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9670 0.4760 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6305 1.0346 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8863 -1.8188 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5196 -2.2709 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2069 -0.1805 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5609 -0.2236 -1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9381 1.6136 -1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4025 2.2245 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.8031 1.4206 -0.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.9624 0.9492 1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6739 1.7045 0.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4457 -0.0956 1.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2992 -2.1836 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3724 -1.9771 -0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3320 -1.0068 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4546 -1.6491 -0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5405 1.1476 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5443 0.1497 -1.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6907 2.1230 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2939 0.4766 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 + 2 3 1 0 + 3 4 1 0 + 4 5 1 0 + 5 6 1 0 + 4 7 1 0 + 7 8 1 0 + 8 9 1 0 + 8 10 1 0 + 10 11 1 0 + 11 12 1 0 + 6 1 1 0 + 9 3 1 0 + 12 7 1 0 + 2 13 1 0 + 2 14 1 0 + 3 15 1 0 + 4 16 1 0 + 5 17 1 0 + 5 18 1 0 + 6 19 1 0 + 6 20 1 0 + 7 21 1 0 + 8 22 1 0 + 9 23 1 0 + 9 24 1 0 + 10 25 1 0 + 10 26 1 0 + 11 27 1 0 + 11 28 1 0 + 12 29 1 0 + 12 30 1 0 +M END diff --git a/test/small_cycle_data/tricycle-6-5-6.sdf b/test/small_cycle_data/tricycle-6-5-6.sdf new file mode 100644 index 00000000..6983c65d --- /dev/null +++ b/test/small_cycle_data/tricycle-6-5-6.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + 3.5333 0.5725 0.0477 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5800 1.0782 0.9267 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2663 1.0490 0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9356 -0.4331 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9347 -0.9265 -0.9849 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3155 -0.7098 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4521 -0.2518 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0193 0.5225 0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0856 1.4633 1.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.3022 1.1551 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1187 0.1187 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.6261 -1.2847 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2249 -1.4951 -0.7535 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5933 0.5705 1.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8739 2.1368 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3556 1.5438 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9460 -1.0025 0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8490 -0.3951 -1.9319 H 0 0 0 0 0 0 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6 20 1 0 + 6 21 1 0 + 7 22 1 0 + 8 23 1 0 + 9 24 1 0 + 9 25 1 0 + 10 26 1 0 + 10 27 1 0 + 11 28 1 0 + 11 29 1 0 + 12 30 1 0 + 12 31 1 0 + 13 32 1 0 + 13 33 1 0 +M END diff --git a/test/small_cycle_data/tricycle-6-5-6_B.sdf b/test/small_cycle_data/tricycle-6-5-6_B.sdf new file mode 100644 index 00000000..1d33b945 --- /dev/null +++ b/test/small_cycle_data/tricycle-6-5-6_B.sdf @@ -0,0 +1,73 @@ + + RDKit 3D + + 33 35 0 0 0 0 0 0 0 0999 V2000 + -2.4637 0.2751 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9440 -0.8254 -1.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7477 -1.4682 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0108 -0.7007 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4126 -1.2298 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3485 -0.5402 -0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3861 0.9245 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0254 1.4894 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0830 0.7720 0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.3898 1.3029 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0118 1.1195 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0206 0.2375 2.1460 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5858 -0.9908 1.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3095 0.7558 -0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8589 -0.1254 0.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7433 -0.4505 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7597 -1.5757 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0834 -1.7866 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0415 -2.4504 -0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4076 -2.3186 0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8344 -1.1764 1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3608 -0.9603 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1123 -0.6837 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0697 1.4153 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7978 1.0306 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0433 2.5427 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8306 1.6220 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8034 2.1122 0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2792 1.8123 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2506 2.1623 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9734 0.7861 2.0685 H 0 0 0 0 0 0 0 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