81860
  -OEChem-05092409463D

 33 32  0     0  0  0  0  0  0999 V2000
   -1.1895   -0.3781   -0.0209 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    0.3051   -0.0223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7532    0.3258    0.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9434   -0.3988    0.0410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    0.4191   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -0.4909   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3614    0.4250   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5800   -0.4779   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517   -0.4985    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7703    0.4040   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9300   -0.4698   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1404    0.4387    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1204    0.3962    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113    1.0628   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0035    1.0692    0.8668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -1.1512   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.1246    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.0620    0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3803    1.0823   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5550   -1.1449    0.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5749   -1.1046   -0.9137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -1.1187    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -1.1718   -0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7436    1.0871    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7682    1.0141   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9501   -1.0729   -0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9441   -1.1389    0.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1300    1.0580    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355    1.1229   -0.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0664   -0.1426    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9868   -0.2691    0.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1542    1.0722    0.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    0.9682   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81860

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 0.28
11 0.28
13 0.28
2 -0.56
3 -0.56
4 -0.56
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00013FC400000004

> <PUBCHEM_MMFF94_ENERGY>
22.8265

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18411418419378412503
12091667 2 18409449190027091179
13533116 47 16805591543882518320
1420 363 18334580139523183834
14251764 46 18410573989446418434
17834076 25 18410293613986623299
20621476 8 18408887300012739887
20767249 213 18408604777401612428
21130983 4 18334860532500549236
23402539 116 18412539933907452799
23521765 1 18341895194640646149
33684 2 18410854356326860970
42788 4 18410573989446437925
8209 1 18410855464423142100

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
20.7
0.77
0.59
0.56
0.01
0
-1.66
-0.21
-0.06
0
-0.02
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.157

> <PUBCHEM_SHAPE_VOLUME>
159.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$