102916
  -OEChem-09042104273D

 32 31  0     1  0  0  0  0  0999 V2000
    1.4168   -0.8961   -0.3427 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9488    0.0932    1.6863 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    1.1135   -0.3536 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3549    1.1529    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0627   -0.1782   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7809    2.5002   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5503   -0.0967    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8738    0.0597    0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2568    2.5266   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2499   -1.4261   -0.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1310   -1.9382    0.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -2.9108   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2313    0.8450   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4774    1.4105    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8435    1.9461   -0.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9430   -0.4447   -1.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6031   -0.9797    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474    3.2340   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    2.8235    0.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    0.6771   -0.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    0.1924    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4045    2.1897   -1.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    3.5467   -0.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    1.8909    0.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8142   -2.2144    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1697   -1.7315   -1.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3124   -1.3446    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -1.5042    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548   -2.4604    1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202   -3.7228   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8489   -3.3395   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3309   -2.3991   -1.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 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
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
102916

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
2 -0.57
3 0.06
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001920400000001

> <PUBCHEM_MMFF94_ENERGY>
4.2897

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192712465015813132
12841375 25 18337956666759876999
12932764 1 17313093130363007909
13380535 76 17972314281280590673
14252887 29 18042696172922827571
15279307 12 17984421004041119639
17990270 104 18408035217467161817
20645477 70 18262789779178848087
20708731 107 18410857697848353557
20711985 344 17617360802022056169
20871998 22 18338793416572771507
20871999 31 18044942259812876207
21061003 4 16627689355411846386
21524375 3 17610053838523122981
22213442 358 18337954463652494790
23382010 3 16733850630177803438
23530152 11 17905610256381378710
23557571 272 17835784323751804362
2748010 2 18123165944992280404
3060560 45 18120371218352522501
366044 4 18047472519710946364
7364860 26 18411138081929881221
81228 2 17690543205071708776
81539 233 17970061360285548253

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.58
3.23
0.9
7.08
0.33
0.26
3.56
-0.68
-3.76
-0.79
-0.35
0.07
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.873

> <PUBCHEM_SHAPE_VOLUME>
150.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$