3009
  -OEChem-04192421193D

 24 23  0     1  0  0  0  0  0999 V2000
    2.0114   -1.2315   -1.2473 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712   -0.4860    0.5582 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7462    1.1225   -1.6176 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    2.2206    0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -0.0025    1.8431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440    0.1073    0.0136 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196   -0.2196    0.3897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7100   -0.8614   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9731   -0.0441    0.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456   -1.0867    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2583   -0.6829   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7590    1.1643   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8121   -1.8522    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701   -1.0380   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    0.9627   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    0.0755    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -2.0828    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3764   -1.6854    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -0.7971   -1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    0.6793    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    0.3915    2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5402    0.2010    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742   -0.3883   -0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8248    2.0174   -2.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  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
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3009

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.34
10 0.68
11 0.27
12 0.66
2 -0.34
20 0.36
21 0.36
22 0.36
23 0.36
24 0.5
3 -0.65
4 -0.57
5 -0.99
6 -0.99
7 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 3 4 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000BC100000001

> <PUBCHEM_MMFF94_ENERGY>
8.9472

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.582

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342735212976822810
12423570 1 16687448877490773574
12725867 57 18131349700232344753
12932764 1 17168412840565820771
14344429 50 18333448759311775099
16945 1 18341620325503153802
20233049 118 17822843174618772125
20339313 130 18342187660902884555
20653091 64 18040999565650188761
20820808 20 16370739139976713446
21524375 3 17174899056641277845
230 275 17458895059217003805
3248919 1 13542186138819410967
3250762 1 16881911025056507170
5084963 1 18272650147579259195
5337951 7 17749680669936512443

> <PUBCHEM_SHAPE_MULTIPOLES>
210.71
4.83
1.48
1.16
6.31
0.7
-0.04
-1.02
0.21
-0.84
0.16
-0.56
0.07
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.607

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$