12304279
  -OEChem-05012417483D

 26 25  0     1  0  0  0  0  0999 V2000
    1.4996    0.8601   -0.5043 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -1.6081   -0.7638 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8476   -1.3276    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202    1.2129   -0.4909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.3209    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743    0.6347   -0.4238 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4197    0.7664    0.9542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841    0.1299    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6804   -1.2855    0.6992 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    0.1426   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9546   -0.8463   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108    2.3963    0.4888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5443    1.2354    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    0.7683   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.2677    1.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8828    1.3356    1.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924    0.7418    1.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6138   -1.8020    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0794   -1.3027    1.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1818   -1.8880   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324   -0.2666   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3434    1.1617   -1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -0.4624   -1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6231    0.8154   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    2.2138   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456   -2.5640   -0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12304279

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
25
6
110
78
80
74
49
105
67
98
30
109
101
46
100
43
90
104
11
64
92
70
60
34
14
95
106
94
84
3
39
97
56
75
7
85
61
38
77
29
96
103
22
68
59
33
36
93
111
19
58
73
88
71
8
82
27
50
86
4
53
28
26
102
17
69
99
65
112
87
16
13
83
10
108
51
72
52
20
54
2
81
9
107
42
35
37
91
12
44
63
5
76
79
24
89
55
45
47
57
40
23
1
32
15
66
31
21
48
41
62
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.66
2 -0.65
24 0.36
25 0.36
26 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00BBBF9700000019

> <PUBCHEM_MMFF94_ENERGY>
12.9846

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.594

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18334859411551144784
13296908 3 18202280333812307144
15310529 11 18186239554015640872
15775835 57 18186804647447847892
18619055 16 18336539409425509904
20201158 50 17703790297398841804
20279233 1 17632568345341355624
20523700 14 18408319969451184894
20645476 183 18261115170601826254
20711985 344 17416695639534094936
21061003 4 16989130867717197480
23552423 10 18263921214449105056
3248919 1 16515407378359730144
3312278 4 18410857659388839840
528716 315 18408047320642803896
75552 356 18272934916584856740
9939556 21 18259987075935196252

> <PUBCHEM_SHAPE_MULTIPOLES>
213.5
6.12
1.58
0.97
3.13
0.37
-0.05
0.56
0.98
-0.77
-0.07
0.22
-0.04
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
382.554

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$