6904
  -OEChem-04192423433D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.1273    0.8509    1.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    1.2377    0.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2419   -1.8187    0.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385   -0.4615   -1.1232 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7372   -0.9811    0.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8129    0.9995   -0.8363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    0.4464    0.3523 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9853    0.1207    0.2897 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4569   -0.6667   -0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4380   -0.2039   -1.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474   -0.3332   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    0.8101   -0.9808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093    1.3342   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.7041    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313   -0.9480   -1.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2616    0.6423   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9398   -1.0932   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350    1.5635    1.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2076    0.5688   -2.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    1.7369   -0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5409    1.9952    0.1749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892   -1.5640    1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991   -0.6584   -2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751    1.2909    0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6904

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.45
12 0.34
18 0.4
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00001AF800000001

> <PUBCHEM_MMFF94_ENERGY>
14.6949

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.866

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16558170653738522107
12119455 92 17240753012927930382
12932764 1 17775287136121933409
14128692 85 17131829923550220001
14390081 3 15719384015170852885
14897335 6 18187926235529382598
15775835 57 18339653269136492892
16945 1 18202001066084809219
18186145 218 18259992547881436094
20281407 28 15841832269985620455
20645464 45 15574718027424811656
20711985 344 14188190842043404274
20715346 28 16153718608512039802
20871999 31 17203613687753600581
21293036 1 18059858410564548268
21499 59 18187649132322996726
22096605 113 17749102331025546917
228727 97 18201723950568345923
23211744 41 16515692121505697515
23382010 3 18266453381132397620
23402539 116 17775289340004847068
23552423 10 18056203475063711239
3248919 1 18408603634581817059
449060 23 16558741352060761573
5084963 1 18340769217841253626
528716 315 17703794729836785213
57812782 119 16588022407175026567

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
5.59
1.25
1.23
0.09
0.35
0.28
-1.59
-1.8
-0.8
-0.01
0.81
-0.21
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.84

> <PUBCHEM_SHAPE_VOLUME>
129.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$