| 447077 |
| -OEChem-10052115113D |
|
|
| 45 48 0 0 0 0 0 0 0999 V2000 |
| -4.2055 -1.0349 2.5111 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.9008 1.1918 -2.4863 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1579 2.9678 0.1847 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3363 2.0656 0.9981 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.4306 0.8292 0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.4970 -0.5255 0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3679 -1.8534 -0.4789 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2397 -2.7175 -0.9463 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.6861 -0.0623 0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.1498 -0.3758 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6964 -1.3695 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.8107 1.0417 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.1374 -1.1919 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1527 0.0879 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.4855 1.8566 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0935 -2.5242 -0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.9654 -1.6919 -0.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.9218 -0.3318 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7875 0.6506 -1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.4249 -1.0186 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3094 -0.1907 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1751 0.7915 -1.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9359 0.3710 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.2873 0.3695 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6152 -1.5762 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.3353 1.1964 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.6631 -0.7496 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5232 0.6367 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8672 3.1576 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.7487 -2.0012 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.1380 2.1759 0.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.0842 1.4491 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.0571 2.7309 1.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.6780 -3.3542 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.6488 -2.7978 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.9179 -0.5127 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.6801 1.2271 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -8.0163 0.4810 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.3849 0.8239 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7370 -2.6550 0.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.5879 -1.1853 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 7.3511 1.2648 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.6622 2.6759 -2.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.8597 4.2226 -1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.9014 2.7350 -1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1 18 1 0 0 0 0 |
| 2 19 1 0 0 0 0 |
| 3 26 1 0 0 0 0 |
| 3 29 1 0 0 0 0 |
| 4 12 2 0 0 0 0 |
| 5 10 1 0 0 0 0 |
| 5 12 1 0 0 0 0 |
| 5 15 1 0 0 0 0 |
| 6 10 2 0 0 0 0 |
| 6 17 1 0 0 0 0 |
| 7 17 1 0 0 0 0 |
| 7 20 1 0 0 0 0 |
| 7 35 1 0 0 0 0 |
| 8 16 1 0 0 0 0 |
| 8 17 2 0 0 0 0 |
| 9 12 1 0 0 0 0 |
| 9 13 2 0 0 0 0 |
| 9 14 1 0 0 0 0 |
| 10 11 1 0 0 0 0 |
| 11 13 1 0 0 0 0 |
| 11 16 2 0 0 0 0 |
| 13 30 1 0 0 0 0 |
| 14 18 2 0 0 0 0 |
| 14 19 1 0 0 0 0 |
| 15 31 1 0 0 0 0 |
| 15 32 1 0 0 0 0 |
| 15 33 1 0 0 0 0 |
| 16 34 1 0 0 0 0 |
| 18 21 1 0 0 0 0 |
| 19 22 2 0 0 0 0 |
| 20 24 2 0 0 0 0 |
| 20 25 1 0 0 0 0 |
| 21 23 2 0 0 0 0 |
| 21 36 1 0 0 0 0 |
| 22 23 1 0 0 0 0 |
| 22 37 1 0 0 0 0 |
| 23 38 1 0 0 0 0 |
| 24 26 1 0 0 0 0 |
| 24 39 1 0 0 0 0 |
| 25 27 2 0 0 0 0 |
| 25 40 1 0 0 0 0 |
| 26 28 2 0 0 0 0 |
| 27 28 1 0 0 0 0 |
| 27 41 1 0 0 0 0 |
| 28 42 1 0 0 0 0 |
| 29 43 1 0 0 0 0 |
| 29 44 1 0 0 0 0 |
| 29 45 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 447077 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 1 |
| 11 |
| 20 |
| 17 |
| 9 |
| 13 |
| 16 |
| 7 |
| 3 |
| 22 |
| 14 |
| 6 |
| 10 |
| 21 |
| 4 |
| 23 |
| 2 |
| 12 |
| 18 |
| 19 |
| 5 |
| 8 |
| 15 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 39 |
| 1 -0.18 |
| 10 0.43 |
| 11 0.03 |
| 12 0.62 |
| 13 -0.18 |
| 14 0.03 |
| 15 0.3 |
| 16 0.16 |
| 17 0.72 |
| 18 0.18 |
| 19 0.18 |
| 2 -0.18 |
| 20 0.1 |
| 21 -0.15 |
| 22 -0.15 |
| 23 -0.15 |
| 24 -0.15 |
| 25 -0.15 |
| 26 0.1 |
| 27 -0.15 |
| 28 -0.15 |
| 29 0.23 |
| 3 -0.33 |
| 30 0.15 |
| 34 0.15 |
| 35 0.4 |
| 36 0.15 |
| 37 0.15 |
| 38 0.15 |
| 39 0.15 |
| 4 -0.57 |
| 40 0.15 |
| 41 0.15 |
| 42 0.15 |
| 5 -0.48 |
| 6 -0.62 |
| 7 -0.6 |
| 8 -0.62 |
| 9 -0.01 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 4 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 8 |
| 1 29 hydrophobe |
| 1 4 acceptor |
| 1 7 donor |
| 4 6 7 8 17 cation |
| 6 14 18 19 21 22 23 rings |
| 6 20 24 25 26 27 28 rings |
| 6 5 9 10 11 12 13 rings |
| 6 6 8 10 11 16 17 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> |
| 4 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 0006D26500000001 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 96.2681 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 40.626 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10 15 18186521020771844474 |
| 10319926 262 17022905665909568439 |
| 10835480 77 18264765472571942501 |
| 10906281 52 17988938768465324679 |
| 12098696 120 18262807384714356156 |
| 12422481 6 17895191142594866300 |
| 12838862 33 18200576082753565272 |
| 13583140 156 17894627016005028114 |
| 13617811 41 18272359901931931025 |
| 14117953 113 18413389835364285020 |
| 14767858 380 17989193854825242061 |
| 14790565 3 18202292389427129552 |
| 14840074 17 17775281656033996165 |
| 14856354 85 14764338362893633253 |
| 15131766 46 17243029110099896204 |
| 15183329 4 17775007924677935920 |
| 15348495 7 17821732779469982618 |
| 15419008 47 17749102267007863108 |
| 15799311 1 14836129840156495486 |
| 19319366 153 18272363157685829350 |
| 19489759 90 16660365844625020903 |
| 20715895 44 18411131420952518132 |
| 21623969 137 18413114956687142331 |
| 22149856 69 17774177733638662491 |
| 23198884 109 15267345115168530915 |
| 23522609 53 17346336898382652009 |
| 23559900 14 17987502861718509184 |
| 249057 3 18341894091984525422 |
| 335352 9 18344146987062071238 |
| 397830 11 17749962183478212778 |
| 4325135 7 17775000168013958868 |
| 4340502 62 17676206849167088394 |
| 5104073 3 18196099832554757067 |
| 5364581 5 17751087010044333005 |
| 6371009 1 18271798009030600304 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 578.6 |
| 18.46 |
| 2.73 |
| 1.57 |
| 3.83 |
| 0.8 |
| -0.02 |
| 5.06 |
| 2.32 |
| 4.28 |
| -0.78 |
| -2.09 |
| 0.22 |
| 0.81 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1237.927 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 324.3 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
