| 3038525 |
| -OEChem-10052115113D |
|
|
| 37 40 0 0 0 0 0 0 0999 V2000 |
| -2.3545 -1.4038 2.4722 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.1999 1.0711 -2.0549 Cl 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.9020 -0.3104 -2.3946 S 0 0 0 0 0 0 0 0 0 0 0 0 |
| 2.8372 -2.0934 0.0308 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.5706 -0.2178 2.2409 F 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3966 2.2437 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.0195 1.3114 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.2362 1.1082 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.2511 2.8268 1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.0453 0.4026 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.2156 0.6753 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.3591 -0.2321 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.8135 -0.8173 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -2.3417 1.9786 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.3550 -1.0512 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 1.3722 0.0046 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -0.1826 2.4687 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -3.5005 -1.2136 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.3146 -0.1220 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.5924 -2.0812 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.4064 -0.9898 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -5.5453 -1.9692 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.0030 -0.2889 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 3.8310 -1.1931 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.0446 0.6396 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.6980 -1.1692 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.9115 0.6634 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.7382 -0.2409 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 |
| -1.5956 -1.5634 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.5477 -1.9507 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 0.6965 3.1347 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -4.7166 -2.8503 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.1584 -0.9171 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| -6.3955 -2.6447 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 5.1958 1.3531 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 4.5631 -1.8730 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 |
| 6.7214 1.3860 0.1795 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 16 1 0 0 0 0 |
| 3 23 1 0 0 0 0 |
| 4 24 1 0 0 0 0 |
| 5 28 1 0 0 0 0 |
| 6 14 2 0 0 0 0 |
| 7 8 1 0 0 0 0 |
| 7 10 1 0 0 0 0 |
| 7 17 1 0 0 0 0 |
| 8 16 2 0 0 0 0 |
| 9 14 1 0 0 0 0 |
| 9 17 2 0 0 0 0 |
| 10 11 2 0 0 0 0 |
| 10 13 1 0 0 0 0 |
| 11 12 1 0 0 0 0 |
| 11 14 1 0 0 0 0 |
| 12 18 2 0 0 0 0 |
| 12 19 1 0 0 0 0 |
| 13 15 2 0 0 0 0 |
| 13 29 1 0 0 0 0 |
| 15 16 1 0 0 0 0 |
| 15 30 1 0 0 0 0 |
| 17 31 1 0 0 0 0 |
| 18 20 1 0 0 0 0 |
| 19 21 2 0 0 0 0 |
| 20 22 2 0 0 0 0 |
| 20 32 1 0 0 0 0 |
| 21 22 1 0 0 0 0 |
| 21 33 1 0 0 0 0 |
| 22 34 1 0 0 0 0 |
| 23 24 2 0 0 0 0 |
| 23 25 1 0 0 0 0 |
| 24 26 1 0 0 0 0 |
| 25 27 2 0 0 0 0 |
| 25 35 1 0 0 0 0 |
| 26 28 2 0 0 0 0 |
| 26 36 1 0 0 0 0 |
| 27 28 1 0 0 0 0 |
| 27 37 1 0 0 0 0 |
| M END |
| > <PUBCHEM_COMPOUND_CID> |
| 3038525 |
|
|
| > <PUBCHEM_CONFORMER_RMSD> |
| 0.8 |
|
|
| > <PUBCHEM_CONFORMER_DIVERSEORDER> |
| 2 |
| 11 |
| 1 |
| 12 |
| 5 |
| 3 |
| 4 |
| 9 |
| 10 |
| 6 |
| 7 |
| 8 |
|
|
| > <PUBCHEM_MMFF94_PARTIAL_CHARGES> |
| 37 |
| 1 -0.18 |
| 10 0.1 |
| 11 -0.01 |
| 12 0.03 |
| 13 -0.15 |
| 14 0.77 |
| 15 -0.14 |
| 16 0.58 |
| 17 0.44 |
| 18 0.18 |
| 19 0.18 |
| 2 -0.18 |
| 20 -0.15 |
| 21 -0.15 |
| 22 -0.15 |
| 23 0.1 |
| 24 0.19 |
| 25 -0.15 |
| 26 -0.15 |
| 27 -0.15 |
| 28 0.19 |
| 29 0.15 |
| 3 -0.24 |
| 30 0.15 |
| 31 0.06 |
| 32 0.15 |
| 33 0.15 |
| 34 0.15 |
| 35 0.15 |
| 36 0.15 |
| 37 0.15 |
| 4 -0.19 |
| 5 -0.19 |
| 6 -0.57 |
| 7 -0.11 |
| 8 -0.49 |
| 9 -0.66 |
|
|
| > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> |
| 3 |
|
|
| > <PUBCHEM_PHARMACOPHORE_FEATURES> |
| 7 |
| 1 6 acceptor |
| 1 8 acceptor |
| 1 9 donor |
| 6 12 18 19 20 21 22 rings |
| 6 23 24 25 26 27 28 rings |
| 6 7 8 10 13 15 16 rings |
| 6 7 9 10 11 14 17 rings |
|
|
| > <PUBCHEM_HEAVY_ATOM_COUNT> |
| 28 |
|
|
| > <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> |
| 1 |
|
|
| > <PUBCHEM_CONFORMER_ID> |
| 002E5D3D00000002 |
|
|
| > <PUBCHEM_MMFF94_ENERGY> |
| 80.3163 |
|
|
| > <PUBCHEM_FEATURE_SELFOVERLAP> |
| 35.554 |
|
|
| > <PUBCHEM_SHAPE_FINGERPRINT> |
| 10165383 225 16415485986953010190 |
| 10319926 262 18058169424035782462 |
| 10369192 42 15051726543292916800 |
| 10670039 82 18200327545923213572 |
| 10906281 52 18057895649867017661 |
| 11135609 201 15338536324847099130 |
| 11595378 159 18201717319497628190 |
| 11796584 16 17749110019365581923 |
| 12403259 415 16845581876858947100 |
| 12596602 18 18260827107814962608 |
| 12643181 29 12612749117190799728 |
| 12892183 10 18271525295718393830 |
| 13583140 156 17968950815018651404 |
| 14028597 1 18261402101078228889 |
| 14251751 18 17822292443673494243 |
| 14840074 17 17561364014981031701 |
| 14848178 5 17676491661412242818 |
| 15052358 14 12035440628009522266 |
| 15183329 4 15213292036740865423 |
| 15788980 27 15864076472447099478 |
| 17349148 13 18187658989151621839 |
| 17857418 61 17603586352367235294 |
| 17980427 23 18341621390771692341 |
| 20511986 3 17603854629046608330 |
| 21033648 29 17275106085459116858 |
| 21304303 282 17973432210193128901 |
| 21307412 95 13768206052318376848 |
| 21756936 100 12319443390637250780 |
| 21987440 362 14856915918817921791 |
| 22440779 20 11237421801546349868 |
| 23559900 14 17677609942453089317 |
| 23569914 2 13971130681185212178 |
| 23572383 38 18113617863437556386 |
| 2747138 104 17917438677908722926 |
| 3009799 131 18343010074384445125 |
| 32027 91 13623525754274275808 |
| 339767 52 18259700116459237370 |
| 3459 83 13190602928671523656 |
| 376196 1 16836862539256145969 |
| 392239 28 18340208587096559898 |
| 4015057 19 15791739645189242156 |
| 404807 14 16666809914308254690 |
| 439807 62 17314520425400599331 |
| 44062 13 11169924887102916856 |
| 469060 322 17917723408881821403 |
| 5104073 3 17774449252669976002 |
| 53917941 68 18194683666728041437 |
| 57527295 17 18268126727358287263 |
| 613672 6 18270975625761920207 |
| 633830 44 13110960899398832748 |
| 6442390 28 16917349238661391422 |
|
|
| > <PUBCHEM_SHAPE_MULTIPOLES> |
| 548.46 |
| 14.2 |
| 2.32 |
| 2.14 |
| 12.36 |
| 0.18 |
| -0.14 |
| 5.81 |
| -1.43 |
| -1.95 |
| -1.04 |
| 0.13 |
| -0.5 |
| -0.79 |
|
|
| > <PUBCHEM_SHAPE_SELFOVERLAP> |
| 1187.716 |
|
|
| > <PUBCHEM_SHAPE_VOLUME> |
| 304.8 |
|
|
| > <PUBCHEM_COORDINATE_TYPE> |
| 2 |
| 5 |
| 10 |
|
|
| $$$$ |
|
|
