31657
  -OEChem-04202406473D

 27 26  0     0  0  0  0  0  0999 V2000
    0.8339   -1.6074   -1.1019 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4657   -0.6861    1.4596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062   -0.2579   -0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6360    1.3392    0.9898 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8053    0.8849   -0.2521 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.2908    0.4158 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.1217   -0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0754   -0.0421    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    1.2089    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309    1.5909   -1.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.3202    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -3.0460   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    0.4099    0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0811    0.3568   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    0.6174    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2629    2.2715    0.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    0.9918   -0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7081    1.2201   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    2.6589   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    1.4768   -1.4811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5240   -3.1020    0.6707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -3.9545   -0.6303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2510   -2.9984    0.5471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5973   -0.8919   -1.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033    1.1760    0.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6854   -0.4770    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4777    0.6974   -1.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  3  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31657

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.37
10 0.3
11 0.59
12 0.23
13 0.78
14 0.3
2 -0.57
24 0.37
3 -0.09
4 -0.57
5 -0.66
6 -0.51
7 -0.73
8 0.63
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 4 acceptor
1 6 acceptor
1 7 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00007BA900000002

> <PUBCHEM_MMFF94_ENERGY>
27.12

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18333449824595533332
12346645 6 18334293149998291294
13380535 76 18409171029868756571
14415576 193 18335984186023373733
15775835 57 18337388339707893564
20231682 184 18041002868421861220
20645476 183 18263923409256560318
20645477 70 18261106327707366251
21499 59 18410572920115671511
21524375 3 18342458170696239222
2255824 54 18196661700350713359
23402539 116 17988354979298980396
23526113 38 16701755929176613358
23552423 10 18198350541810452859
3060560 45 18410016533104439398
3248919 1 18410017594114205515
449060 62 18201440251178435927
4990 188 16128661855354338461
58051976 378 18341615931988928543
603831 33 17989196024311084709
6333272 397 18409733975716958679
7364860 26 18199190594263644990
81539 233 18409446968685357423

> <PUBCHEM_SHAPE_MULTIPOLES>
259.41
7.63
2.09
1.08
7.91
1.88
-0.07
-4.03
-0.07
-1.31
-0.31
-0.56
-0.06
-0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.024

> <PUBCHEM_SHAPE_VOLUME>
164.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$