62333
  -OEChem-09042105313D

 28 27  0     1  0  0  0  0  0999 V2000
   -0.0547    1.5561    1.3993 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0548    1.5558   -1.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.7234   -0.0059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3145   -0.7233    0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    1.3411    0.9870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    1.3409   -0.9871 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    0.4001    0.6784 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3541    0.3998   -0.6784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8706    0.4274    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8706    0.4274   -0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7343   -0.8398   -0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7344   -0.8397    0.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0606   -2.1613   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0607   -2.1612    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664   -0.4681    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613   -0.4732   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -0.0148   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1991   -0.7979    0.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1121   -0.0147    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -0.7978   -0.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1312    2.3343    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2960    1.4769   -2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408   -2.2833   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732   -2.9959   -0.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873   -2.2256   -1.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1409   -2.2833    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6733   -2.9958    0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -2.2254    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62333

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.66
11 0.28
12 0.28
2 -0.68
21 0.4
22 0.4
3 -0.43
4 -0.43
5 -0.57
6 -0.57
7 0.34
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 5 acceptor
1 6 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000F37D00000001

> <PUBCHEM_MMFF94_ENERGY>
5.801

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 17458065966898054215
11543360 7 17749682817821165214
12006461 19 18337957891115953515
12032990 46 18410857663446624999
124424 183 17846213320258656545
13296908 3 18411411817306835712
14251710 61 18410579487005089990
14252887 29 18263363757959133939
17834074 16 18410572889935297346
20281407 28 18261391187102222123
20388580 30 17749958885281101863
20645477 70 18130488786891004927
20671657 53 16951112010808085613
20711983 138 18130216043667170128
20715346 28 18339063973837749725
20871998 22 18261957465644624831
20871999 31 17676487224710831215
22943178 12 18338783572444646337
23382010 3 14345800490818936313
23402539 116 16371006248720458966
23557571 272 18114167653563489172
449060 23 17894908572686110115
458136 41 17984699184846622360
5352402 22 18130798870676983471
6049 1 18410566288570530925
83771 10 18411704291716111314

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
7.51
2.05
1.15
0
0.7
0
6.26
0
0
0
0
-0.41
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.72

> <PUBCHEM_SHAPE_VOLUME>
154.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$