17949246
  -OEChem-05072401113D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.8034   -0.3192    1.5092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1461    2.3070    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -1.7111   -0.3125 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2540   -0.3064    0.3954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -0.0481    0.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268    0.3312   -0.0750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5346    1.1057   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -1.3346   -0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123   -0.7707    0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2709    0.7463   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438    1.1981    0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5440    1.2912   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578    0.8835    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -2.1741   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9167   -1.1992   -1.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.6285   -0.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6656   -1.1191    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.0772   -2.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3173    1.0602   -1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    1.5948   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838    0.4879    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    2.9965    0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5140   -2.5211   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8092   -1.0511    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17949246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
74
125
17
29
23
121
14
9
57
116
122
20
10
109
75
83
93
81
69
28
56
58
45
24
66
70
113
15
82
86
30
126
73
46
6
123
95
98
105
111
42
31
117
4
7
104
119
89
47
106
130
3
52
72
63
39
124
18
131
37
50
68
62
44
103
51
114
100
120
108
128
61
92
84
27
38
129
79
64
13
59
85
112
107
77
132
99
36
54
40
48
25
8
115
78
76
97
26
101
65
110
35
49
90
21
2
127
102
43
22
16
12
19
87
118
5
34
55
80
91
94
32
11
96
60
41
33
53
88
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0111E23E00000001

> <PUBCHEM_MMFF94_ENERGY>
25.6243

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.688

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 10288978269568119751
13024252 1 15069187758002968396
14128692 85 18189325952017041118
16945 1 18266729208237682920
18185500 45 18123190370439871694
21040471 1 18125450700021527565
23211744 25 16605492865224808190
23552423 10 18186799222730261566
23552449 1 18343294873064423224
24536 1 17386294306139483860
29004967 10 17976535336458240771
369184 2 18130781235735866842
5084963 1 17896043139573439365

> <PUBCHEM_SHAPE_MULTIPOLES>
182.32
3.13
1.74
1.12
2
0.42
-0.08
-0.72
0.19
-1.22
-0.07
0.11
0.07
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.819

> <PUBCHEM_SHAPE_VOLUME>
115.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$