58695026
  -OEChem-05052416003D

 24 23  0     1  0  0  0  0  0999 V2000
   -3.0479   -1.1350   -0.5977 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -0.2616    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8627   -0.3573   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6639    0.4633    0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6834    0.4553    0.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1786    0.3576    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.5404    0.6061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0063    1.5022   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746   -0.4841   -0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7755   -0.5674   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420   -1.3343    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.9385    1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693    1.4244   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300    0.6479    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    0.5790    1.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2090    1.3154   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445   -0.0581    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531   -1.3326    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346    1.0591   -1.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2542    2.2963   -0.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9733    1.9754   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3490   -0.6992   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3062    0.0475   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3920   -1.4355    0.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58695026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
126
127
50
124
16
128
142
162
155
112
103
114
17
151
106
54
122
125
158
147
101
34
149
164
72
102
1
135
134
22
129
161
133
61
115
21
137
84
75
145
139
110
141
41
150
159
123
6
144
70
56
120
90
83
19
113
160
131
97
81
105
63
53
58
143
74
89
55
12
146
153
140
95
96
117
148
36
44
71
138
116
157
91
76
87
92
98
80
24
156
43
136
31
73
37
42
59
40
152
86
28
69
66
88
35
78
45
163
33
62
132
48
30
10
93
67
60
130
27
20
68
52
51
154
77
32
94
26
108
79
107
85
14
121
4
99
57
82
100
39
119
38
118
9
64
49
29
3
109
11
111
25
18
47
8
65
23
104
5
46
13
15
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.34
2 -0.56
4 0.28
5 0.28
7 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
037F9D7200000002

> <PUBCHEM_MMFF94_ENERGY>
6.1655

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11674876706197527314
12932764 1 18411133623975231368
14325111 11 18408604738836558096
190213 19 16630529522789642088
1986462 14 18409452445053171524
20211469 26 17988639731330261583
21061003 4 17775006807912235409
3248919 1 16660651734706812112

> <PUBCHEM_SHAPE_MULTIPOLES>
172.07
7.05
1.11
0.75
5.67
0.23
0
-1.33
-0.58
-0.9
-0.17
-0.24
0
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
306.625

> <PUBCHEM_SHAPE_VOLUME>
112.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$