2526
-OEChem-09032120293D
19 18 0 0 0 0 0 0 0999 V2000
1.6677 0.0554 -0.0293 P 0 0 0 0 0 0 0 0 0 0 0 0
0.2496 -0.6257 -0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 -2.2175 0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2211 1.9869 0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7550 -0.9563 -0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 -0.2156 1.5597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 1.4920 -0.4407 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 -0.0525 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -0.8677 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 1.4010 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8725 -0.1237 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1944 -0.8708 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -0.4949 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0257 1.4940 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2336 2.0111 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1221 -2.5386 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2509 2.9055 -0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.7193 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5437 0.1885 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 7 2 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
2526
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
10
12
8
3
13
5
9
7
11
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.51
10 0.28
16 0.4
17 0.4
18 0.5
19 0.5
2 -0.55
3 -0.68
4 -0.68
5 -0.77
6 -0.77
7 -0.7
8 0.28
9 0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 1 5 6 7 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
10
> <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>
000009DE00000001
> <PUBCHEM_MMFF94_ENERGY>
-12.9274
> <PUBCHEM_FEATURE_SELFOVERLAP>
40.634
> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18054780947519485971
12716758 59 18270394980057513723
12897270 3 18266745868558223204
12932741 1 17774996860857472784
12932764 1 17530677706190505301
19973954 147 18411703205210704868
20653091 64 18113891702278315176
207724 885 18120383051245560448
21040471 1 18195805163564865953
23235685 24 18125438609709967572
23552423 10 18187929524909848470
24536 1 18340473521979893116
29004967 10 18123189275349720619
5084963 1 18131073735751311822
> <PUBCHEM_SHAPE_MULTIPOLES>
174.43
3.65
1.93
0.87
0.84
0.17
0.26
-0.52
-0.14
-1.35
-0.07
0.46
-0.06
-0.07
> <PUBCHEM_SHAPE_SELFOVERLAP>
311.892
> <PUBCHEM_SHAPE_VOLUME>
113.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$