58774008
  -OEChem-04182411463D

 23 22  0     0  0  0  0  0  0999 V2000
    0.6563   -0.1079    0.2776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2673    0.5848   -0.4721 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4603   -0.6971   -0.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9288   -1.6983   -0.2583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.0929    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -0.4388    0.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -0.5578    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5240    0.5957    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502    0.4955   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4986    1.2490   -0.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710    1.6679    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -1.8978    0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6969   -1.4976   -0.8344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8262   -1.1852    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.0096    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0804    1.5522    0.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    2.0185   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3339    0.5446   -0.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4837    1.7319    0.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053    1.8481   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353    2.5853    0.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5082    1.4695    0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7935   -1.3978   -0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58774008

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
60
12
49
3
52
114
56
26
42
131
93
22
14
40
85
71
51
102
91
68
7
145
76
34
144
112
87
45
88
46
95
132
108
64
138
30
43
146
129
81
2
140
127
94
124
122
116
47
59
120
104
50
44
15
38
48
61
16
6
54
31
134
121
101
21
133
17
89
33
65
10
79
69
29
41
90
32
62
23
128
13
4
98
100
72
27
63
75
5
119
8
73
74
99
96
139
78
86
19
125
142
37
53
80
67
97
66
36
55
39
92
11
24
147
83
111
82
103
106
130
18
107
136
20
141
77
28
143
118
135
9
115
113
25
70
126
137
58
109
57
123
35
84
105
110
117

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 0.28
11 0.14
16 0.15
2 -0.56
23 0.45
3 -0.53
4 -0.57
5 0.28
6 0.28
7 0.71
8 -0.14
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 donor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0380D1F800000001

> <PUBCHEM_MMFF94_ENERGY>
19.0036

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18260834803874085168
12932764 1 17060325319304769551
14123260 362 17845666858405266137
14251710 61 9943806698865157412
14325111 11 18411980217811242979
14897335 6 18409445899565379162
15775835 57 18408044000548863452
170605 34 18260830384632565762
17834072 32 18264488382519879853
18186145 218 18262516983586964790
20281407 28 8358255955893184902
20711983 171 18342737386198392357
21293036 1 17775568658454053898
21501925 9 8214130837816043278
23402539 116 18202556264070680284
23402655 69 18201717323386614708

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
8.13
1.52
0.65
3.24
0.05
0.02
4.23
-0.45
-0.23
-0.07
0.1
0.01
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.904

> <PUBCHEM_SHAPE_VOLUME>
126.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$