68347729
  -OEChem-04242412443D

 29 29  0     1  0  0  0  0  0999 V2000
   -0.4488   -1.6012    1.2005 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290   -0.1140   -1.0811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1241    1.9167    1.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    2.2068   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9569   -0.8896   -0.8256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    0.4398    0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333   -0.4054   -0.5403 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8027    0.7356   -0.2196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2603    0.6278    1.2128 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9248   -0.3277    1.3094 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9538   -0.0925    0.2041 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3227    0.8857   -1.2543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0318   -1.1691    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -0.4512   -0.2757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   -1.7616   -0.6867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4361    1.6311   -0.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0580    0.2756    1.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4097   -0.2466    2.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4351    0.8855    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    0.7542   -2.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641   -1.1899    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6028   -2.1569    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1778   -1.2322   -0.9169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282    1.8137    2.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    2.4147   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6337   -1.5874   -0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.0383   -1.6927 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6970   -1.6714   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3103   -2.5407    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68347729

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.34
10 0.34
11 0.28
12 0.56
13 0.28
14 0.57
15 0.06
2 -0.56
23 0.37
24 0.4
25 0.4
26 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 2 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0412E75100000005

> <PUBCHEM_MMFF94_ENERGY>
25.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.793

> <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18130786780475628351
12423570 1 16232769994093084225
13024252 1 13407378277416476264
16945 1 16225768527432847237
18186145 218 15936699232430492694
200 152 18272087176140588302
20201158 50 18335424590587272378
20473742 2 17845077657516623217
20820808 20 13479120307364437141
21296965 67 18060700589163402937
21524375 3 16376346408903166828
228727 97 16443340953425917021
23402539 116 17822559582159848478
23559900 14 17095524041691591004
2748010 2 17025452250676949211
369184 2 17845939524482699192
528886 8 17748820830606099395
81228 2 17894919481687147572

> <PUBCHEM_SHAPE_MULTIPOLES>
267.09
5.3
1.73
1.41
2.1
0.35
0.2
-3.26
-1.18
0.02
-0.01
-0.45
0.42
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
535.126

> <PUBCHEM_SHAPE_VOLUME>
156

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$