5962
  -OEChem-06042102323D

 24 23  0     1  0  0  0  0  0999 V2000
   -2.7908   -1.6235   -0.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5637    0.2615    0.6609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5026    1.7690   -0.0718 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579   -0.3942    0.2918 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.3292   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.2958    0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.3826    0.2435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4135    0.3533   -0.4323 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6883    0.3006   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6942   -0.3175    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.3818    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016    0.3162   -1.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045   -0.2620    1.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1479   -1.3614   -0.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982   -1.4306   -0.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3689   -0.3832    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3829    0.2891   -1.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    1.3445    0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7326    0.2970   -1.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    1.8676    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525    2.1750   -0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -0.3724    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7014    0.1029    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6273   -2.0269   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  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
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  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
M  END
> <PUBCHEM_COMPOUND_CID>
5962

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.65
10 0.66
2 -0.57
20 0.36
21 0.36
22 0.36
23 0.36
24 0.5
3 -0.99
4 -0.99
8 0.33
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
3 1 2 10 anion

> <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>
0000174A00000002

> <PUBCHEM_MMFF94_ENERGY>
0.9369

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11527947859386917362
12932764 1 17488728022213747326
14325111 11 18335981987216207414
18342897 69 18409724058515912674
190213 19 13326856642999686966
20645464 45 17132120147433185679
20828058 44 18344145899691559430
21293036 1 14418135127601398720
22485316 2 18411696582597877162
23380061 127 18409162186852672052
23402539 116 18408595968128373974

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
7.75
1.15
0.68
6.62
0.13
0
-1.2
0.77
-0.91
-0.08
-0.09
0
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.151

> <PUBCHEM_SHAPE_VOLUME>
116.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
