3672772
  -OEChem-04182402383D

 32 31  0     1  0  0  0  0  0999 V2000
    0.6468    0.4067   -0.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4355   -0.3110    0.5712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8929   -1.6544   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8880    0.3309   -1.1885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.6857   -1.5964 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286    1.0424   -1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8672   -0.2695    0.2411 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6595    0.3704    0.2276 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0292    0.4576   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849   -0.3668    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0602   -0.2459    1.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5411    1.8162    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    1.9239   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9616   -1.8146    0.5374 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9705   -0.0760   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    0.4294   -1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420    0.1507    0.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5635   -0.3692    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081    0.7553    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3445   -0.9113    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -0.6060    2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8383    2.3924    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    2.3409    0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1850    1.8497    1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    2.4885   -0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9860    2.3790   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4733    2.0366    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7633   -2.2885    1.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289   -1.8766   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -2.3950    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -1.8490   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6637    0.2492   -1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3672772

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.28
2 -0.28
3 -0.28
31 0.4
32 0.4
4 -0.28
5 -0.4
6 -0.4
7 0.56
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 13 hydrophobe
1 14 hydrophobe

> <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>
00380AC400000001

> <PUBCHEM_MMFF94_ENERGY>
20.7537

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18060145366035761410
12897270 3 18342178881757850264
12932764 1 17531253811591915497
14252887 29 18119555325248866619
15310529 11 17988655063983641689
15775835 57 17240763943303180968
16945 1 17917984005632135648
18522851 12 16272219586555289487
19973954 147 18340776927054504856
20082192 1 18263361404195762304
20449540 30 18261960751200251781
21160774 45 18055911241204564751
21524375 3 17899988415465385948
23557571 272 18040159530218824957
25610 137 18268157620018985689
3248919 1 18341888546063011641
369184 2 17458341918752595881
74978 22 18116712915475174218
8030462 33 17846493699422497304

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
5.74
1.86
1.36
0.16
0
-0.08
-0.51
-0.28
-0.01
-0.19
0.04
0.15
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
467.969

> <PUBCHEM_SHAPE_VOLUME>
160.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$