135342
  -OEChem-04252416393D

 24 23  0     1  0  0  0  0  0999 V2000
    3.2413   -0.0741    0.0767 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.3186    1.4775   -0.3452 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.8093   -0.9602 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591   -0.3752    1.5180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5539   -1.5830    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810    0.4044   -0.5652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    1.7257    0.2127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    0.1272    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -0.3551   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -0.5614   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747    0.2824    0.4630 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4087   -0.2590   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -0.0647    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5570    1.2104    0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -0.1560   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9573   -1.4461   -0.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569   -0.3411   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5242   -1.6480   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936    0.1059    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    2.1498    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049    1.9090   -0.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    1.9992   -0.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990   -0.7254   -0.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4223   -1.9240   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135342

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
30
28
2
31
32
27
22
3
15
24
17
29
19
26
13
6
14
23
18
20
9
25
12
5
4
11
8
10
21
7
16

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 1.24
11 0.33
12 0.66
2 -0.77
20 0.36
21 0.36
22 0.5
23 0.5
24 0.5
3 -0.77
4 -0.7
5 -0.65
6 -0.57
7 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 5 6 12 anion
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000210AE00000001

> <PUBCHEM_MMFF94_ENERGY>
-22.9035

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.767

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14345797149313346038
11987891 27 17603860122009132051
12162725 195 18409732846103714560
12932764 1 17603583019725548270
14123238 8 12535622773894293542
14325111 11 18411984658601536294
177051 138 18413672409219288710
17834072 33 18334300907226049918
17834076 25 15864074269002211094
18186145 218 18186238433171627444
190213 19 18273777150865337882
1986462 14 18342746165248688972
20645477 70 17131273437422398655
22485316 2 17749103404783214315
23048698 100 17676205766993071744
23402539 116 18409720777066109071
23557571 272 18130234744044870157
23559900 14 18341614789580544078

> <PUBCHEM_SHAPE_MULTIPOLES>
216.48
8.82
1.23
0.89
0.54
0.27
0.18
-0.8
-0.46
-0.38
-0.04
0.71
-0.09
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.067

> <PUBCHEM_SHAPE_VOLUME>
137.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$