17718
  -OEChem-05221307273D

 34 34  0     0  0  0  0  0  0999 V2000
   -2.8270   -2.6292   -0.2792 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8278   -2.6290    0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4534   -0.5970    0.6948 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538   -0.5965   -0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    0.5998    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    0.6000   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    0.6005    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.6001   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.6008   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6936    0.6005   -1.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6941    0.6001    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    0.5999    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    0.5994   -1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4304    1.8251    0.7857 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5667    0.5997    1.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4301    1.8255   -0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1341   -1.6000    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.5997   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    0.6019   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    0.5887   -2.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125    0.5878    2.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    0.6006    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680   -0.2459   -2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356    1.5206   -1.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6597    0.5513   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1434    1.8069    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0622    2.7625    0.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5267    1.8513    0.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2677   -0.2459    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    1.5207    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6593    0.5522    1.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    1.8072   -1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613    2.7628   -0.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5263    1.8524   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 18  2  0  0  0  0
  3  5  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 18  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17718

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.49
10 -0.15
11 -0.15
12 -0.15
17 0.79
18 0.79
19 0.15
2 -0.49
20 0.15
21 0.15
22 0.15
3 -0.55
4 -0.55
5 0.39
6 0.39
7 -0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
3 5 13 14 hydrophobe
3 6 15 16 hydrophobe
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000453600000001

> <PUBCHEM_MMFF94_ENERGY>
61.1943

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18129377279556584489
10616163 171 18340774822383685047
10922523 26 17967254174087400405
11370993 70 18410565189058838195
11543360 7 18261958556202704508
11769659 78 18410573989446632802
12173636 292 18340767036145865537
124424 183 17704069543398620201
12500047 106 18411979131290051057
13296908 3 18411140237940056292
13533116 47 18272364240254438263
13583140 156 18060126669832262025
13705890 14 18408323293850908416
13760787 19 18341906198405095276
14144814 61 15554444115113715904
14289901 80 18411706525120256536
14787075 74 17484798565156162456
15375462 6 18410576218698449772
15653759 3 18131351951111634649
16945 1 18410853265400289285
17834074 16 18410855464423427906
18186145 218 17748830695872028840
19026448 5 18410862061493363460
19422 9 18410579487004745701
20281475 54 18410857659151495296
20442098 301 18412260661843114150
20645477 70 18272086059116697902
22169311 21 18411129234233785485
23402539 116 17022894658304112204
23493267 7 17702686396087908561
23559900 14 18412823560726036600
633830 44 16298391236056143364
9709674 26 18131073688380233839

> <PUBCHEM_SHAPE_MULTIPOLES>
348.73
7.72
2.11
1.3
0
1.56
0
0.75
0
0
0
0
-0.39
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.293

> <PUBCHEM_SHAPE_VOLUME>
196

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$