6994527
  -OEChem-05082414173D

 19 18  0     1  0  0  0  0  0999 V2000
    0.0568   -1.9187   -0.3627 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5898    1.6175    0.4245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    0.0479    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8749    0.9187   -0.4045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0858   -0.7365    0.4392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6830    0.4282   -0.3673 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3423   -0.4464    0.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426    0.2328   -0.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -0.1436   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002   -0.9395    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.5863   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7571   -1.3191    1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3658    0.3950    1.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.6421   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    1.1184   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2859   -2.6410    0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230    2.3550   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -0.9698   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -0.0709    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6994527

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
25
8
18
10
13
4
3
12
21
1
19
17
23
15
14
24
5
9
22
7
6
20
16
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
16 0.4
17 0.4
18 0.06
19 0.4
2 -0.68
3 -0.68
4 -0.57
5 0.28
6 0.28
7 0.06
8 0.28
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
006ABA5F00000002

> <PUBCHEM_MMFF94_ENERGY>
13.5029

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340197583706559607
14390081 3 18408321077584519093
15310529 11 17460048489568671668
21040471 1 18335704987147169166
23235685 24 18040151808147292461
24536 1 16985499270988895114
29004967 10 18059868271867410516
5084963 1 17749387130570623487

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
3.68
1.35
0.85
0.04
0.2
0.04
-0.83
-0.35
0.12
-0.04
-0.02
0.02
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.877

> <PUBCHEM_SHAPE_VOLUME>
101.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$