66232564
  -OEChem-05092423393D

 28 27  0     1  0  0  0  0  0999 V2000
    0.0836    0.8798    1.1654 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.4652   -1.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2203    0.4033   -0.1528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -0.9612   -1.2812 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7414   -1.9116   -0.0729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5607    0.5873    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7449   -0.2812   -0.0202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2670   -0.2087    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -0.3612    1.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.6296   -0.0956 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9952    0.5778   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0395    0.4402   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8305    1.0695    1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3967    1.3923   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -1.0394    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4174   -0.9945    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -0.6746   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9719   -1.2739    1.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1454    0.0084    1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860   -0.7026   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8467    1.3439   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545   -0.0353   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2573    1.0861    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181   -1.6566   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2691   -1.4804   -1.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958   -2.1238   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.6593    0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1740    2.1478   -1.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66232564

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
66
7
73
42
49
37
36
68
59
2
8
57
27
29
41
3
70
38
12
44
5
21
75
46
18
4
74
62
61
34
79
52
63
26
60
13
14
65
40
20
28
25
58
16
54
69
15
19
43
33
9
23
56
76
48
53
78
32
17
77
35
64
39
47
22
55
6
51
67
24
11
30
10
72
45
71
50
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.33
12 0.66
2 -0.65
24 0.36
25 0.36
26 0.36
27 0.36
28 0.5
3 -0.57
4 -0.99
5 -0.99
7 0.27
8 0.23
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 cation
1 5 donor
3 2 3 12 anion
4 1 6 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
03F2A0F400000001

> <PUBCHEM_MMFF94_ENERGY>
7.7582

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.654

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18059859463327388529
10799339 124 12391525169620405947
12251169 10 8790884073107978289
12616999 72 18413109467618639578
12932764 1 17917707998539066201
15242433 33 18202565064432250343
18186145 218 17240485784252141643
18342897 55 17749104500332340411
18915474 69 18273495688731519719
19107657 162 15554444124114866983
20281407 28 17632573851415667379
20432913 95 12895357694135663429
20523700 14 18202563990563936391
20606313 2 17894635872253933636
20645477 70 18335703784746730771
20724930 37 10737285749154886329
20767249 442 14996281435509430409
21119208 17 18408608062719362460
22485316 2 17917989473294243473
23402539 116 18114176454125097040
23402655 69 18409450258630214973
23557571 272 17274827904807231728
23598291 2 18051991224674447906
42 15 11527951153542482953
548570 60 15936408957297952869
94968 8 17060338530565967954

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
9.05
1.28
1.15
5.87
0.33
-0.04
0.42
-2.7
-0.44
-0.05
-0.43
-0.18
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.417

> <PUBCHEM_SHAPE_VOLUME>
148.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$