14124
  -OEChem-09042100133D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.0408    1.4409   -0.6564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9901   -0.8643    0.5716 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.5309    1.3070 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4236    0.7407    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -0.2041   -1.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.5628   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4502   -0.4586   -0.8719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    0.4971   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.7197    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    0.3998   -0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6782   -0.7572    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8095   -1.8170    0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3199    0.1276    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    0.2123   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756    2.4343    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.1660   -1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.4526   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4904    1.4019   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2027   -2.5516    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1673   -2.7239    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    2.9169    0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5676    1.9933    1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8812    3.1912    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1372   -1.7318    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3945    0.7896    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 25  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14124

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
28
13
37
41
35
19
5
34
40
25
30
22
26
11
2
39
31
33
27
38
36
21
23
8
24
20
6
3
10
12
18
32
4
17
14
15
16
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 0.51
14 0.72
15 0.28
18 0.15
19 0.15
2 -0.53
20 0.15
24 0.45
25 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.14
7 0.2
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 14 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0000372C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.872

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.592

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343299288506990288
12251169 10 18187082892334890782
124424 183 18060135419186747102
12932764 1 18060131059399595238
13024252 1 12468628431282277311
13464514 151 17770791116974884981
13581323 91 18186802512680530510
13764800 53 18410860919438043497
14144814 61 17822285795127085710
15042514 8 18190469453001147307
15219456 202 18271249326388752758
15279308 16 18202003192288760741
15375462 189 16732979817195484148
15653759 3 18411698820196528874
15775835 57 18041277673282836113
16945 1 18335147531005773135
18186145 218 16845291653007389598
19049666 15 18199759058949695622
19422 9 17385721400710398378
200 152 14562524111178788335
20510252 161 18411703183999424233
20645464 45 18343588447106386159
20645477 56 18131066095294447834
20645477 70 16917360216750592150
23175994 123 17632028506649249664
23402539 116 18337664317569739735
23500284 214 18341055099475736393
23557571 272 18341910583550672735
23559900 14 18340773637911357670
25 1 18057886840202966381
2748010 2 18117290151197106639
43471831 8 18040429967056355691
77492 1 16950567713739550790
90316 7 17458616796512146140

> <PUBCHEM_SHAPE_MULTIPOLES>
279.35
7.65
1.79
0.99
5.83
0.38
0.04
2.27
0.83
-2.28
0.28
0.51
0.09
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
583.098

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$