235414
  -OEChem-05042415423D

 45 45  0     0  0  0  0  0  0999 V2000
    2.2652   -0.9058   -0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387    0.2023    1.7566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6512    0.9731    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289   -0.2255    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.9630    0.9501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319   -1.4711    0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233    3.1685    0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -2.0247   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.8514   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -2.2918   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    1.8574   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -2.7206   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.3530   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -3.1555   -0.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842    1.3691   -0.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0175   -2.1159    0.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6325    0.1730    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.4725   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    0.6357   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.4826    1.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    0.0633    1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8803    1.4438    1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    2.3290    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7067   -2.2597    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3357   -1.2486   -0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    3.7866    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008    3.7921   -0.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7388   -2.9608   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -1.3400   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740    3.7930   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    2.4631   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -1.3845    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325   -3.0656    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    1.6739   -2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    0.8923   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3337   -3.5574   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2355   -1.8963   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    2.5298    0.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    3.3136   -0.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103   -4.0777    0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -3.3963   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7931    1.8555    0.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124    1.0430   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776   -1.9137    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9773   -2.5016    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
235414

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
15 0.06
16 0.28
17 0.66
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0003979600000001

> <PUBCHEM_MMFF94_ENERGY>
9.9748

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12054548 360 17906190463861951390
12156800 1 12953961337314988237
12553582 1 18265618860724274585
13122387 1 16609134911766471615
13402501 40 17401490347072316493
1420 336 17402901518548794878
14251705 54 18335711575990913891
14251711 518 18120374516929298066
14251745 187 17114371547069434274
14931854 50 17041482185375134847
19591789 44 18338524045562844582
21249577 28 17977950412212673085
23590187 86 17618505385242377615
238 59 16749284191618945341
2748010 2 17905608796103027957
2803657 2 17762614396922958588
3524813 1 17619073828474768955
44154327 71 18339934817317486667
484985 159 15727214595171326378
5282274 181 17980498766728411929
539174 4 17842310023698834587
58250162 1 17476636950219632704
59345606 82 17473545746461142415
7064713 232 18272370901279235937

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.06
4.73
1.19
0.87
0.07
0.11
0.61
1.36
0.09
-1.21
-0.18
-0.21
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
637.712

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$