| 176870 |
| -OEChem-10052115113D |
|
|
| 52 54 0 0 0 0 0 0 0999 V2000 |
| -2.4158 -1.4991 -0.9374 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.7833 0.8252 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3506 -2.6934 0.6983 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.5545 0.9800 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4826 -0.1680 -1.0535 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3264 3.2230 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.4221 2.1199 -0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3443 0.8892 -0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3341 2.0714 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7430 -0.3357 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.4259 0.8282 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.3567 -0.3090 -0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.7297 0.9839 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7215 2.0160 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.0930 -2.6027 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7861 -0.5763 -0.7298 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3551 1.7494 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.6683 3.1847 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3264 -3.4670 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.6535 1.1760 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.3592 -0.1864 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5082 -1.3722 -1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6545 -0.5924 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.8034 -1.7783 -1.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3766 -1.3882 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5415 -3.4491 0.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.7846 0.4219 0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.2422 -0.1932 2.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7362 0.1422 3.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1603 -1.2276 -1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2397 2.9441 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.0802 -0.6880 -1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.7595 -2.2443 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2889 -3.1845 -0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6972 1.9320 1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5546 2.6884 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.1945 4.1154 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.6805 -3.8115 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.0890 -4.3341 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4614 0.2098 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.0950 1.8640 1.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.7988 0.4223 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0742 -1.6827 -2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.3656 -2.3979 -1.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3873 -1.7128 0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.2859 -2.8122 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.3566 -4.3180 1.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.9351 -3.7699 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -7.6198 -0.5577 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.2776 1.0926 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.4356 0.2945 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.1742 0.4396 4.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 10 1 0 0 0 0 |
| 1 15 1 0 0 0 0 |
| 2 11 1 0 0 0 0 |
| 2 17 1 0 0 0 0 |
| 3 19 1 0 0 0 0 |
| 3 26 1 0 0 0 0 |
| 4 20 1 0 0 0 0 |
| 4 27 1 0 0 0 0 |
| 5 13 1 0 0 0 0 |
| 5 16 1 0 0 0 0 |
| 5 32 1 0 0 0 0 |
| 6 9 1 0 0 0 0 |
| 6 18 2 0 0 0 0 |
| 7 13 2 0 0 0 0 |
| 7 18 1 0 0 0 0 |
| 8 9 1 0 0 0 0 |
| 8 12 2 0 0 0 0 |
| 8 13 1 0 0 0 0 |
| 9 14 2 0 0 0 0 |
| 10 11 2 0 0 0 0 |
| 10 12 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 12 30 1 0 0 0 0 |
| 14 31 1 0 0 0 0 |
| 15 19 1 0 0 0 0 |
| 15 33 1 0 0 0 0 |
| 15 34 1 0 0 0 0 |
| 16 21 1 0 0 0 0 |
| 16 22 2 0 0 0 0 |
| 17 20 1 0 0 0 0 |
| 17 35 1 0 0 0 0 |
| 17 36 1 0 0 0 0 |
| 18 37 1 0 0 0 0 |
| 19 38 1 0 0 0 0 |
| 19 39 1 0 0 0 0 |
| 20 40 1 0 0 0 0 |
| 20 41 1 0 0 0 0 |
| 21 23 2 0 0 0 0 |
| 21 42 1 0 0 0 0 |
| 22 24 1 0 0 0 0 |
| 22 43 1 0 0 0 0 |
| 23 25 1 0 0 0 0 |
| 23 28 1 0 0 0 0 |
| 24 25 2 0 0 0 0 |
| 24 44 1 0 0 0 0 |
| 25 45 1 0 0 0 0 |
| 26 46 1 0 0 0 0 |
| 26 47 1 0 0 0 0 |
| 26 48 1 0 0 0 0 |
| 27 49 1 0 0 0 0 |
| 27 50 1 0 0 0 0 |
| 27 51 1 0 0 0 0 |
| 28 29 3 0 0 0 0 |
| 29 52 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 176870 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 33 |
| 38 |
| 31 |
| 11 |
| 15 |
| 35 |
| 8 |
| 30 |
| 34 |
| 26 |
| 17 |
| 40 |
| 39 |
| 24 |
| 9 |
| 21 |
| 3 |
| 10 |
| 29 |
| 13 |
| 7 |
| 36 |
| 4 |
| 22 |
| 5 |
| 14 |
| 23 |
| 18 |
| 1 |
| 20 |
| 25 |
| 28 |
| 19 |
| 12 |
| 37 |
| 16 |
| 6 |
| 27 |
| 32 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 37 |
| 1 -0.36 |
| 10 0.08 |
| 11 0.08 |
| 12 -0.15 |
| 13 0.41 |
| 14 -0.15 |
| 15 0.28 |
| 16 0.1 |
| 17 0.28 |
| 18 0.47 |
| 19 0.28 |
| 2 -0.36 |
| 20 0.28 |
| 21 -0.15 |
| 22 -0.15 |
| 23 0.07 |
| 24 -0.15 |
| 25 -0.15 |
| 26 0.28 |
| 27 0.28 |
| 28 -0.07 |
| 29 -0.18 |
| 3 -0.56 |
| 30 0.15 |
| 31 0.15 |
| 32 0.4 |
| 37 0.15 |
| 4 -0.56 |
| 42 0.15 |
| 43 0.15 |
| 44 0.15 |
| 45 0.15 |
| 5 -0.6 |
| 52 0.18 |
| 6 -0.62 |
| 7 -0.62 |
| 9 0.31 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 10 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 11 |
| 1 1 acceptor |
| 1 2 acceptor |
| 1 29 hydrophobe |
| 1 3 acceptor |
| 1 4 acceptor |
| 1 5 donor |
| 3 5 7 13 cation |
| 3 6 7 18 cation |
| 6 16 21 22 23 24 25 rings |
| 6 6 7 8 9 13 18 rings |
| 6 8 9 10 11 12 14 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 29 |
|
|
| > <PUBCHEM_ATOM_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_DEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_BOND_UDEF_STEREO_COUNT> |
| 0 |
|
|
| > <PUBCHEM_ISOTOPIC_ATOM_COUNT> |
| 0 |
|
|
| > <PUBCHEM_COMPONENT_COUNT> |
| 1 |
|
|
| > <PUBCHEM_CACTVS_TAUTO_COUNT> |
| 3 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0002B2E600000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 109.0345 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 56.004 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10050765 1 18265903634409981085 |
| 10319926 262 18341897415355152619 |
| 1100329 8 18410580586859225941 |
| 11135609 12 18339077193841987016 |
| 12035758 1 18341335517911506697 |
| 12107183 9 18410301306964043347 |
| 13140716 1 18341053003157227613 |
| 14866123 147 18335989735686148763 |
| 15042514 8 18410300215899931757 |
| 15131766 46 15624785411136496104 |
| 15537594 2 17894632517921483410 |
| 1813 80 17967535628270432548 |
| 18603816 31 16588306111714570659 |
| 20028762 73 18202569458605911511 |
| 21033648 29 17560222700922275914 |
| 21267235 1 18340215076997820492 |
| 21521239 73 13695593226494534760 |
| 21792934 111 18271802363463215817 |
| 22122407 14 15697993046696727122 |
| 23559900 14 18340486767717355157 |
| 23569914 152 12110548262754726986 |
| 3004659 81 18114474383490966340 |
| 3178227 256 18336283258119562097 |
| 335352 9 18411426098732582533 |
| 3383291 50 18411139121966439187 |
| 3882209 13 17264378412770275454 |
| 397830 11 18130503136730142786 |
| 50009960 94 17684628202304312418 |
| 5104073 3 18340486784702110729 |
| 5486654 36 18334299802929227327 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 558.39 |
| 18.56 |
| 3.67 |
| 1.58 |
| 0.91 |
| 1.25 |
| 1.1 |
| 7.15 |
| 9.51 |
| 4.62 |
| 0.05 |
| -3.57 |
| 0.24 |
| 1.11 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1186.285 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 308.9 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
