92124
  -OEChem-04262409343D

 23 22  0     1  0  0  0  0  0999 V2000
    1.8663   -0.5500   -0.4502 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8874    1.7732   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7647    1.1084    0.6869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7101   -1.2413   -0.7540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6339   -1.3298    0.5392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -0.5505   -0.5099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7060   -0.7056    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7934    0.8384   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2460    0.1997    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111    0.4576   -0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2304   -1.4292    1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -2.3527    0.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9140   -0.4683   -1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1717   -1.3409    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5476    0.2802    1.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -1.3707    0.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5228   -2.1795   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9183    1.1444    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640   -0.4712    1.2488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7816   -0.4713   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    1.1461   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2402    0.9117    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148    2.6652   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  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 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92124

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
16 0.36
17 0.36
2 -0.65
23 0.5
3 -0.57
4 -0.99
6 0.33
7 0.23
8 0.66
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000167DC00000001

> <PUBCHEM_MMFF94_ENERGY>
8.3333

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18040725766254692316
12162725 195 18335419101877193188
12932764 1 17774998012151762546
14390081 3 18410571777939259202
14577589 140 11455903467656795507
15310529 11 17989201534253413718
15775835 57 18335985268355132240
18342897 96 18336259042233883220
20300324 65 18341612667866407558
20653085 51 18269285560103833138
20711983 171 18411981347714527150
20828058 34 18260265248482554030
22485316 2 9799417702740255182
23402539 116 18339913926322486422
305870 269 17823694175144009594
42627469 27 18040436568900455170
528716 315 18342455967140704542
6333449 129 18343580746055730134

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
6.09
1.47
0.92
6.11
0.26
0.04
1.29
-0.77
-0.99
0
-0.03
-0.12
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
341.182

> <PUBCHEM_SHAPE_VOLUME>
126.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$