6451337
  -OEChem-12282221553D

 36 35  0     1  0  0  0  0  0999 V2000
    3.9929   -0.0133    0.5294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0581   -1.1011   -0.4961 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4597   -2.5907   -0.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3763   -0.7637   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814    0.6253   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3945   -2.9866    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8330   -2.9603   -0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0173   -0.1332    0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3196    0.8711    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7495    0.7685   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6890    1.7221    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8897    2.2425   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9002    1.7476    1.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    2.5719   -0.7235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -0.9293   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -3.2037   -0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490   -0.8617    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0598   -1.5150   -0.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8176    0.7552   -1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2725    1.3991    0.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6045   -2.8383    1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -2.4322    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279   -4.0515    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079   -4.0386   -0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6427   -2.4498   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8960   -2.6897   -1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.1855    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6488    0.7977   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    2.9817    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9378    2.2690    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317    2.4733   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9646    1.9777    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6313    2.5076    1.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2754    0.7819    1.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624    3.2907   -0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2252    2.5760   -1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451337

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 -0.14
12 0.06
13 0.14
14 -0.3
2 0.14
27 0.15
28 0.15
35 0.15
36 0.15
5 0.06
8 -0.29
9 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 3 6 7 hydrophobe
5 2 3 4 5 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0062708900000001

> <PUBCHEM_MMFF94_ENERGY>
19.2034

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.253

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18120656833724977599
10670039 82 17543078226817834148
11357001 24 18190182484322739634
12532896 13 18408888425305071702
12759256 9 17691120436160504863
12788726 201 18120643884419880634
13134695 92 17252579085139799391
136203 1 18192715763429286227
14123255 52 18338231566068070789
15502708 68 18192712232918358156
17134986 127 18266175037223834252
1741750 31 18343584057802744920
18186145 218 18128827347628139684
204376 136 18410860923643456685
20510252 161 18268146650577520578
20671657 1 18123192303190953159
20711985 344 18122612010138576122
21499 59 18339918204420980637
21524375 3 18340484482630820461
21731228 192 18335990782839802873
22096605 113 18120931707854185269
22182937 141 18200039576228184568
2255824 54 17838336272822730327
23402539 116 18127406980780213871
23532345 1 18121500146812863817
23557571 272 18055646255029205588
23558518 356 18335136527067783398
23559900 14 18131356289851406436
2748010 2 18265917777489152535
305870 269 18264204699523043429
31174 14 17617402592697541673
474 4 18268148647922247873
474229 33 18410856581869103983
68521 5 18123750017790321823
7364860 26 17834674894548682615
81228 2 18193567889320078247
81539 233 18191304866925562861

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.27
3.94
1.06
5.4
2.31
-0.3
-6.68
-0.27
-2.62
0.05
-0.71
0.07
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.16

> <PUBCHEM_SHAPE_VOLUME>
176.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$