137113
-OEChem-12282221263D
23 24 0 0 0 0 0 0 0999 V2000
-0.7964 -0.9243 0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 0.0469 0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8712 0.7908 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4911 -0.5604 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1522 -0.3986 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4634 1.3932 0.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 1.7650 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2247 1.1346 -0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4920 -1.5279 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 -0.6796 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 0.1465 -0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8377 -1.1863 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1723 -1.3102 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7243 0.3528 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2458 2.1440 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1090 2.8194 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5229 2.1751 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 -2.5791 0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 0.2194 -1.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 -1.0177 -0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3054 -1.4584 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2497 0.4159 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5959 -1.9638 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 4 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 9 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
137113
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
11 -0.15
12 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 0.17
22 0.15
23 0.15
4 0.31
5 0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
6 1 2 3 4 6 7 rings
6 3 4 8 9 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
12
> <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>
2
> <PUBCHEM_CONFORMER_ID>
0002179900000001
> <PUBCHEM_MMFF94_ENERGY>
29.9429
> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329
> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413111679552995343
11206711 2 18261680259417176205
11471102 20 18408601478713787373
11769659 78 18341046320172030714
12032990 46 18409176514536582419
12897270 3 18408044008901219816
14251717 144 18412258475820571247
14325111 11 18410578361781433896
14576447 43 18128524058818741495
14993402 34 18202001062006133039
15757776 16 18409160021809444207
16945 1 18336836371859150160
17844478 74 17895205402139248985
18186145 218 17603585210132573315
200 152 18272079492253918911
20201158 50 18333732424690346707
20645477 70 18410852144936155695
21501502 16 18337957762055665184
21501925 9 18335973191160284154
23402539 116 18340759382091884798
23402655 69 18411132516053218533
23463225 33 18409170978418449472
23552423 10 18188498960448463978
23559900 14 17260750643369582262
2748010 2 18265615390221699532
5084963 1 18343303630592137880
528886 8 18338515343400089458
53812654 25 18130495414025561678
57096353 35 18410019857245628588
581208 293 18340763840325934128
8030462 33 18261685791572287102
> <PUBCHEM_SHAPE_MULTIPOLES>
241.97
5.44
1.66
0.72
2.39
0.29
0.05
-1.52
0.85
-0.4
0
0.3
-0.05
-0.22
> <PUBCHEM_SHAPE_SELFOVERLAP>
523.02
> <PUBCHEM_SHAPE_VOLUME>
133.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$