6452678
  -OEChem-10101916213D

 26 25  0     1  0  0  0  0  0999 V2000
    0.5484    1.5261    0.2462 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.6702   -1.2149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8681   -0.1419   -0.1501 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.0828   -0.6935    0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3821    0.1104    0.2013 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7739   -0.3214    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155   -0.5473    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.3766    0.6956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -0.1189   -0.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055    0.6031   -0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6817   -1.4634   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465   -0.1304   -0.8412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.0127    2.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891   -1.4093    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6214   -1.6375    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9633   -0.3026    1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2420    1.3836    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.7721    1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1807    1.5260    0.0623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9641   -0.0392   -0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535    0.8374   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6763   -1.5192   -1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -1.5674   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -2.2437   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.4904   -0.3158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1197   -1.3383    0.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  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 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
6452678

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
49
24
115
80
88
118
107
87
19
74
90
77
119
38
36
81
110
76
30
123
86
62
82
22
89
113
20
56
11
43
69
83
125
103
124
94
25
18
40
78
68
99
101
96
72
98
29
6
45
63
9
93
57
121
14
42
27
3
65
44
28
122
104
73
37
41
97
102
54
108
67
105
64
91
32
48
51
79
66
111
59
33
16
109
53
117
21
126
85
4
31
95
26
92
71
10
112
75
17
60
116
12
47
15
8
52
46
35
2
61
120
23
7
84
39
106
34
100
70
114
55
58
5
50
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.35
11 0.35
17 0.06
18 0.4
2 -0.57
25 0.37
26 0.37
3 -0.09
4 -0.8
5 0.28
6 0.06
7 0.06
8 0.28
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
006275C600000001

> <PUBCHEM_MMFF94_ENERGY>
23.8574

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 12319738063747826976
11062470 55 18334576828119047546
11401426 45 18408035208924687152
12251169 10 11239990170381820089
12932764 1 18410287030171017505
14128692 85 17988361589000129353
14325111 11 17023191547295871667
14390081 3 14129051534758501287
14993402 34 18201723959274351084
15775835 57 18186517696493511719
177051 138 14620799288291955836
18186145 218 16515401880569287786
19107657 162 16630530660597513647
20211469 26 16845573093244566530
20279233 1 16415480449790891838
20281407 28 14836409137637312769
20653085 51 15140977169988096756
20671657 53 17846497041039059057
21119208 17 18408321064441082999
21293036 1 18259705614001227227
22485316 2 18272927215740201914
23235685 24 16443059496119464985
23402539 116 17821721728381940766
23402655 69 18187081728414740461
305870 269 11314572225868947305
57812782 119 16415478250767506155
9882013 296 11527944568993673237

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
7.12
1.13
1
0.51
0.09
0.01
0.7
1.86
-0.47
0.15
0.06
-0.01
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.473

> <PUBCHEM_SHAPE_VOLUME>
129.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$