90008
  -OEChem-04262405343D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.5694   -1.6504   -1.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6068    0.7821    1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4191   -2.1595    0.7540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785    1.2035   -0.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3682   -0.3130   -1.0226 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    2.2641   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6160   -1.0461    0.1575 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4643    0.2381    0.1042 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8021   -0.8784    0.7240 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8640   -0.0272   -0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    0.0706   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    1.5163    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1202   -1.7710    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9914    0.9955   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7577   -0.5296    1.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8300   -0.4338   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4226   -0.7100    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4258   -2.0810   -1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7664    1.9697    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    1.5618    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0256    0.1062    1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   -2.5182   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4637    1.0045   -0.8526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.9158   -0.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90008

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.68
10 0.28
11 0.45
12 0.34
18 0.4
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 0.28
8 0.28
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00015F9800000001

> <PUBCHEM_MMFF94_ENERGY>
15.9476

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.857

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18273213067367565581
12932764 1 18261396616030522379
14390081 3 18333729130745784245
15775835 57 18408323293497604133
16945 1 18336838489219979026
17775402 16 18272363192087518713
18342897 96 18195245752727728900
20653085 51 18410017675233300213
20711985 344 10877784561724501970
21028194 46 18187372081152018834
21524375 3 18265891539512744616
230 275 18413100671620413808
23552423 10 18341041978139650383
305870 269 18188481488764129642
5084963 1 18190200020674052991
63268167 104 18336831887855128016

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.36
1.99
1.02
2.29
0.02
-0.07
2.4
0.93
-1.15
-0.02
0.04
-0.11
-0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
401.887

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$