128869
  -OEChem-06042102383D

 25 24  0     1  0  0  0  0  0999 V2000
   -0.9873    1.0786   -1.4383 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5309   -0.6800    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.3981   -0.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864    1.7222    0.4611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766   -0.2704    0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9973   -1.3845   -0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8496    0.0054    0.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8875    0.5898   -0.1045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4178   -0.2276    0.0210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1404   -0.2355    0.2646 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7047    0.5438   -0.3286 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4605    0.5301    0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9645   -0.2738   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8476    1.4571    0.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.1134   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -0.5981    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6837    0.8582   -1.3783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6260    0.8460   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4552    1.4235    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596    0.3162   -2.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711   -1.4351    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762   -1.1094   -1.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    2.2476    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4382   -0.5649    1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.9151   -0.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
128869

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0001F76500000002

> <PUBCHEM_MMFF94_ENERGY>
22.6814

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.059

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17132119030572890267
11062470 55 11887953246197655745
12032990 46 17967542280731025251
12251169 10 18273216417173057173
12932764 1 18040984151075697869
14252887 29 18342462517282439498
14325111 11 18341332283458046505
15775835 57 18187081754300504130
190213 19 18409732850572443369
20201158 50 18412265030098946318
20645477 70 17917715647718039230
21293036 1 15719399446703497678
21501502 16 18196367246066580492
22485316 2 17847057783431933607
23402539 116 17168136840970688710
5084963 1 18040715866033470988

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
6.72
1.21
0.97
2.4
0.08
0.05
-0.94
-0.71
-0.28
0.16
-0.14
-0.02
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.877

> <PUBCHEM_SHAPE_VOLUME>
137.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
