5942
  -OEChem-04232419023D

 26 25  0     0  0  0  0  0  0999 V2000
    0.0042    0.7910    0.2321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6490   -1.5761   -0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6127   -1.5781   -0.4879 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939    1.1005   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.0952   -0.5317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4734    0.7793    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804    0.7705    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.6840    0.6557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6209   -0.6982    0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    2.1674   -0.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929    0.5423   -1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.5407   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    2.1627   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5144    1.4044    1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    1.0668   -0.3729 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3470    1.0678   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.3845    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    1.3201    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7844   -0.9688    1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.7986    1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608   -0.8262    1.1978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8161   -0.9826    1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4324   -1.3396   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8118   -2.5301   -0.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7779   -2.5370   -0.1855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3757   -1.3418   -1.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  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  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5942

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.9
18 0.36
2 -0.99
23 0.36
24 0.36
25 0.36
26 0.36
3 -0.99
4 0.27
5 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 1 donor
1 2 cation
1 2 donor
1 3 cation
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
000017360000000C

> <PUBCHEM_MMFF94_ENERGY>
-9.8226

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15912774998009073121
12932764 1 18342184400685531913
14390081 3 9727628401775637897
18342897 137 18338230445360720253
20201158 50 18408882901998163042
20653085 51 8213879110030894109
23552423 10 18040720281048789605
3248919 1 18342166743995791816

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
5.34
1.65
0.82
0.02
0.42
0.01
1.95
0.44
0.01
-0.28
0
0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
298.107

> <PUBCHEM_SHAPE_VOLUME>
109.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$