82400
  -OEChem-05082422033D

 34 34  0     1  0  0  0  0  0999 V2000
    1.8260   -2.6171    0.2506 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9744   -0.3967   -0.1340 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1923    0.0543   -0.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    3.0122    1.3582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5457    3.3469   -0.0176 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9236   -1.0109    0.3831 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7842    0.8118   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704   -0.2645    0.0482 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2431   -2.8943    0.0694 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202   -3.1149    1.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -3.2249   -0.8002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2760    0.4335   -1.4886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5519    0.5671    1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5006   -1.8020   -0.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265    2.2468    0.2171 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9467    2.0761    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2849    0.8870    0.2263 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959    1.0808   -0.8216 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5926   -0.2191   -0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7931    1.0280    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373    2.8150   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.7648    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133    0.3687    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2660    1.5421   -1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503   -0.8050   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0096    1.5008   -0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269    1.6329    0.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3927    3.9125    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561    3.9253    0.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    0.3565    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -3.8120   -0.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -4.0761    1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1886    0.4392   -1.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5193    0.5904    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82400

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.51
10 -0.77
11 -0.7
12 -0.77
13 -0.77
14 -0.7
15 0.28
16 0.28
17 0.28
18 0.28
19 0.56
2 1.51
20 0.28
28 0.4
29 0.4
3 -0.56
30 0.4
31 0.5
32 0.5
33 0.5
34 0.5
4 -0.68
5 -0.68
6 -0.55
7 -0.68
8 -0.55
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 13 acceptor
1 14 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 9 acceptor
4 1 9 10 11 anion
4 2 12 13 14 anion
6 3 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
000141E000000001

> <PUBCHEM_MMFF94_ENERGY>
-22.151

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.289

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18337386149686159362
11265709 11 18121214268887675738
12553582 1 18122348965172682355
12730499 353 18335982082132755895
13140716 1 18267020751050447240
13533116 47 18341610443759384203
15375462 189 18411990130753933401
18186145 218 18339366361353213469
19591789 44 18122909995011737919
20645477 70 18335696118646455631
21421861 104 18265064539180770961
21452121 199 18120079607526968370
2255824 54 18338802332941098581
23184049 29 18050567335493844270
23419403 2 17538799717355099712
23559900 14 18337662027776969293
257057 1 18048590418014134000
2748010 2 17906188582760941684
33824 294 18337672039588374807
633830 44 18200323246001703325
7364860 26 18411140208097000334
81228 2 17330260676515676419

> <PUBCHEM_SHAPE_MULTIPOLES>
348.86
7.09
4.07
1.08
10.2
1.47
0.14
1.39
-0.97
-4.28
1.14
0.02
0.15
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
671.125

> <PUBCHEM_SHAPE_VOLUME>
212.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$