69363635
  -OEChem-04262403573D

 25 25  0     1  0  0  0  0  0999 V2000
    1.8660    0.6992   -0.4196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -0.6224   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0027   -0.0633   -0.3880 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7294   -0.0107   -0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774   -0.1061    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128    0.6218   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0761    0.2928    0.2344 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8067   -1.3712    0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001   -1.4666    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3581   -2.0992    0.3592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9725    0.5533   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    1.5417    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990    2.0308    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    1.6798   -0.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -0.1729    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7482   -1.9097    0.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4965   -2.0495    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2987   -3.1595    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1411    2.0589   -0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    1.2860    0.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3587    2.2473    1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    2.6369   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767    2.3077    1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    2.2163    0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3857   -0.1117   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69363635

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.42
13 0.06
14 0.15
16 0.15
17 0.15
18 0.15
2 -0.68
25 0.4
3 -0.57
4 0.08
5 0.09
6 -0.15
7 0.56
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 5 6 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042267B300000003

> <PUBCHEM_MMFF94_ENERGY>
37.5076

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.408

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18341894147122560048
11132069 177 18333728048071147284
11543360 7 16701727345615572077
122479 349 18411701014893343920
12346645 44 18410291380846385025
12932764 1 16733254742446944556
13380535 76 18408040710561989555
14144814 61 18261390031344575800
14325111 11 18410856568440785716
14897335 6 18409161117063040867
15219456 202 18271250512237394174
15775835 57 18260264161776693992
16945 1 18337121162603451735
18186145 218 18341614767815596204
20279233 1 18272375308453536878
20281407 28 8790884098856604940
20510252 161 18268997646833872619
20645477 56 18338236076073687000
20645477 70 17418384567156937798
20671657 1 18264765467739171330
20871998 184 18197787810589543239
21524375 3 18409164398528740355
23402539 116 18340758343137015319
23402655 69 18267289960159769005
23500284 214 18412549829048035104
23559900 14 18342460357578397852
2748010 2 18263380147612805631
305870 269 18189334567868857099
3071541 12 18123472674371728499
366044 4 18407758149042754211
53812653 166 18411978087291089128
6333272 397 18408885178241159137
6333449 129 18338796826803288659
69090 78 18272929453107069967
7364860 26 18052820247630634967

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
6.73
1.94
0.69
2.7
0.2
-0.02
-3.29
0.04
-0.49
-0.34
0.1
-0.01
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
511.772

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$