57473892
  -OEChem-04192414563D

 24 24  0     0  0  0  0  0  0999 V2000
    4.9675    1.3279    0.1669 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3146   -0.8475    0.1215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6358    2.1494   -1.0774 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2763    2.2312    1.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6048   -0.9930    1.4261 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.9609   -1.0763   -0.7386 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    0.1489    0.2650 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1049    1.7006   -0.0352 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.1936   -0.9464    0.2435 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3833   -0.2103   -0.7054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9244   -0.3945   -0.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1689   -0.0867    0.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    0.7175   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -1.6783   -0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    0.5457   -0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051   -0.7381    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9685   -1.8501   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -1.0491   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387    0.6782   -1.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8273    0.7551    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   -0.9981    1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026    1.7180   -0.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -2.5526   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -2.8572    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
M  CHG  6   1  -1   3  -1   5  -1   7   1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57473892

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.52
10 0.14
11 -0.14
12 0.24
13 -0.15
14 -0.15
15 0.13
16 0.13
17 -0.15
2 -0.52
22 0.15
23 0.15
24 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.8
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 11 13 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
036CFB6400000002

> <PUBCHEM_MMFF94_ENERGY>
49.5229

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.992

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18272663358735241767
12251169 10 18336264643446113606
12390115 104 18129964289853929816
13140716 1 18122635117268447811
13296909 8 18333448729199707100
13897977 58 18337958999338477868
14420673 8 17830447285969559170
14614273 12 18261110708695002973
14943859 89 10807940370566382238
15042514 8 18266463293912648918
15209294 21 17917726668614312971
15219456 202 18059018276618241430
16945 1 18338248145011007599
18186145 218 18129390302271894420
200 152 18340196471109719407
20510252 161 18343023280791389752
20645477 70 12613020692146320672
21339142 126 18411697712306249047
21339142 36 18201708570802434717
21652331 79 18339641265130226872
22485316 2 8286198349529478708
23402539 116 18341323474712530287
23559900 14 18128254481344571646
2748010 2 18194978343906309711
4214541 1 18410291389900432724
5104073 3 18336261259249222960

> <PUBCHEM_SHAPE_MULTIPOLES>
299.69
8.57
1.99
0.9
10.7
0.7
0.1
0.42
1.32
-1.67
-0.01
-0.56
0.1
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.583

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$