520069
  -OEChem-10012102423D

 39 38  0     0  0  0  0  0  0999 V2000
   -5.0001    1.5078    0.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3232   -0.2740   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -0.7926    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7131    0.0736   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6026   -0.5992    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8100    0.2458   -0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6932    1.0499    0.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.1249   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3531   -1.3396    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.4422    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309    0.3892   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -0.2402    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8756    0.5464   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8992   -0.9327    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7707   -1.7919   -0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7066    0.2408   -1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851    1.0543    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159   -0.7573    1.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6703   -1.5869   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    0.4192   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7549    1.2273    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6413    0.9267    1.6872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915    1.8472    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144    0.7163   -1.9952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4488    0.0512   -1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -1.0310   -2.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3411   -1.4785    1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3729   -1.0628    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -2.3103   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -0.5961    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722   -1.4321   -0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    1.3895    0.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2943    0.5255   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7342   -0.3325    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252   -1.2567   -0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010    1.7854   -0.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8677    0.6222   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8775    1.5594    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    0.0524    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
520069

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
36 0.4
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 13 hydrophobe
3 2 8 9 hydrophobe

> <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>
0007EF8500000001

> <PUBCHEM_MMFF94_ENERGY>
13.7326

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17489867159099156311
10912923 1 17967808358186760986
11315181 36 18114183072653817451
12091667 2 17989487437620656334
13214271 11 18342176661765900679
14123238 8 15068337921815080498
14251718 22 18040434425664425018
14251731 8 16487254378845867598
15048467 5 18410293583996056160
15242439 84 15769771351537503578
15501527 16 18040151799172190485
15716309 27 7853570214781680744
17834072 33 18338799017774504462
17834072 8 16128654141455931024
17834076 25 18410012139400270338
20281389 69 18186517683477007308
20621476 66 18339931415561314337
20621476 8 18261674775645772158
20645477 56 17560802104947707313
20645477 70 18336265644411630426
220451 1 17603868897418556802
22485316 2 16845573102071962678
23402539 116 18202560679191500460
23402655 69 17775286028062575322
23559900 14 14979945995972880274
300161 21 18343297042180955362
42788 4 18411419527527421642
49783359 22 8935001469055623320
542803 24 18409166615085078616

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
15.46
1.11
0.9
20.31
0.09
-0.31
2.57
-0.3
-1.42
0.17
-0.84
0.03
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.893

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$