81080
  -OEChem-10091913013D

 40 39  0     0  0  0  0  0  0999 V2000
    4.3066    0.1467    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067   -0.1468    0.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848   -1.7664   -0.0622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5845    1.7666   -0.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6010   -0.4732    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6010    0.4727    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9173    0.3008    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.3013    0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1187   -0.6329    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186    0.6327    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4815   -0.5483   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4814    0.5484   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6325    0.3971   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6325   -0.3968   -0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5152    1.7250    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5153   -1.7248    0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7545    0.0065   -0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7546   -0.0060   -0.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5617   -1.1146   -0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521   -1.1314    0.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5523    1.1313    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5614    1.1136   -0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    0.9308    0.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9640    0.9889   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769   -0.9314    0.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642   -0.9891   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867   -1.2444   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123   -1.2921    0.8807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.2443   -0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1121    1.2918    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4725    2.2561    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    1.5918    1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    2.3647    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4727   -2.2557    0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1779   -1.5918    1.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7964   -2.3646    0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6291    0.6486   -0.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353   -0.9541   -1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6292   -0.6479   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8353    0.9546   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  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
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
81080

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
4
40
23
9
18
3
2
12
10
7
6
30
31
33
34
41
37
39
13
16
38
29
25
32
5
14
27
24
8
19
36
17
11
21
43
15
42
20
26
35
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.28
11 0.71
12 0.71
13 -0.12
14 -0.12
15 0.14
16 0.14
17 -0.3
18 -0.3
2 -0.43
3 -0.57
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe

> <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>
00013CB800000001

> <PUBCHEM_MMFF94_ENERGY>
22.994

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17488752164573695886
10299344 5 17418093221654433319
10968037 39 18334576841673920787
11315181 36 18407762539301015193
12091667 2 17846498128446233589
13533116 47 17604141524862800026
14170010 4 18411417345647683664
14251732 16 18410573985151451187
14251764 18 18410855460128161813
14251764 46 17967251996881872463
14933364 13 18413389834662521456
15716309 27 18202562878446923111
15849732 13 18410293622576552053
17093844 174 18040152912607969673
18006028 8 17918274255506866793
20281389 69 18408884022989947392
21095086 128 16486975093838352150
21150785 3 18410856568229724209
21315763 28 18412825768281314824
220451 1 15554445184560293884
22224240 67 17240481429503599594
22896161 15 18409449206363045547
23035841 295 12103843453723023796
23521765 1 18341895190345678869
33684 2 18407758131577814478
34797466 226 17346604088830930772
4073 2 18115028623113769058
4463277 17 18413106152125433136
57583515 80 9583518724654337527
67123 10 18410575106137915501
8209 1 18409730660065275908

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
27.4
1.35
0.7
0
0
0
0
1.59
0
-0.19
0
0
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.146

> <PUBCHEM_SHAPE_VOLUME>
212.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$