21702948
  -OEChem-04232405073D

 32 31  0     1  0  0  0  0  0999 V2000
   -2.0307   -1.7438   -1.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8669   -1.4301    1.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6120    0.0631   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402   -0.2107   -0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0836    0.6920    0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637    0.4315   -0.2774 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0008    1.5291   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7438   -0.2267    1.4567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852   -0.8565   -0.8085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    1.4700    0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776   -0.9900    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7672    1.2721   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9034   -1.2614   -0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592   -0.0942   -1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.7403   -0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    0.5748    1.2782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3722    0.5147   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435    2.2218    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0647    1.6930   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8211    1.8086   -1.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    0.4806    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009   -1.2388    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7895   -0.1488    1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5282   -0.6805   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3494   -1.9115   -0.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -0.6879   -0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0168    2.4779    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    1.4163    1.3627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1921    0.3148    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269    2.0658    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    1.3072   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2903   -2.6598   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21702948

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
81
55
85
69
76
80
64
62
84
72
70
50
65
67
61
74
37
79
66
82
56
83
77
13
40
73
68
21
75
48
11
71
23
3
28
33
63
57
24
34
30
49
25
78
38
20
15
41
26
46
27
39
4
22
58
8
9
45
60
44
29
32
35
47
53
14
51
16
12
43
52
42
18
59
10
31
6
2
54
7
19
36
17
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.66
2 -0.57
32 0.5
6 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 11 anion
4 3 7 8 9 hydrophobe
5 3 4 5 6 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
014B292400000001

> <PUBCHEM_MMFF94_ENERGY>
19.8609

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.506

> <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 17561083553932970534
12500047 106 18201995512987436206
12716758 59 18272929397356631187
12932741 1 17131830992933643280
12932764 1 17703514401695424718
13296908 3 18410579513053981430
14144814 61 18113898234422509872
14325111 11 18411703209737670292
15669948 3 18411416249771062149
15775835 57 17748830687476909360
18186145 218 18260261919561438693
20201158 50 18059579027337170110
20279233 1 17704348866691336266
20524608 308 18272649035098353039
20645476 183 17604162453552643323
20645477 56 18342173371109308609
20645477 70 17703512082661122350
20715346 28 17560795567601177304
20871998 184 18341904034189990559
21524375 3 18193555571797121389
23402539 116 18059000684485119853
3248919 1 18410846681542160444
366044 4 18341894031390337237
6333449 129 18272368668244180205
69090 78 18272082769514419389
74978 22 18333733511485812560
8030462 33 17894908559674620666
93112 12 18342181050832308036

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.52
1.66
1.05
0.68
0.12
-0.26
-1.11
0.49
-0.89
0.12
0.4
0.3
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.819

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$