72521
  -OEChem-04192407143D

 37 38  0     1  0  0  0  0  0999 V2000
    2.1213    0.2890    2.9700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.5950    1.2346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847   -3.0241    0.4985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6761    2.9362   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7938    1.6440   -1.0325 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989    0.7622    1.6296 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8213    0.7508    1.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -0.0586    0.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -0.6065    0.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -0.5735    0.8845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8357    0.5731   -0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1963    1.8721    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    1.8727    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4829    0.4657   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501   -1.8351    0.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1228    0.5272   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.1894   -1.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.8780   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -0.6994   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    0.3937   -3.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -1.6270   -1.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    1.7929    1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0165   -1.1278    0.8847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    0.0195    1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.8416    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    1.5001   -0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6447   -2.8284   -0.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671   -0.7443   -1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.8660    3.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    1.4320   -3.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7225    0.3794   -3.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.1805   -3.5891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396   -2.2701   -2.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063   -1.7520   -2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -2.0112   -0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3910   -2.8890    0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587    2.4379   -0.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  1  0  0  0  0
  5 37  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72521

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
21
14
25
27
18
32
22
11
26
16
28
12
24
7
9
19
4
6
30
17
2
15
13
1
29
20
23
5
8
10
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 0.47
11 0.09
12 -0.14
13 0.47
14 -0.29
15 0.08
16 0.08
17 -0.28
18 -0.15
19 -0.15
2 -0.57
20 0.14
21 0.14
25 0.15
26 0.15
27 0.15
28 0.15
29 0.4
3 -0.53
36 0.45
37 0.45
4 -0.57
5 -0.53
6 0.42
7 -0.12
8 0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 donor
3 17 20 21 hydrophobe
6 7 9 10 11 12 13 rings
6 9 11 15 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12

> <PUBCHEM_CONFORMER_ID>
00011B4900000003

> <PUBCHEM_MMFF94_ENERGY>
52.2806

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335133176903251669
10967382 1 17397523777750758137
11582403 64 16115067381930585368
11640471 11 17167866387164870398
13140716 1 18120067719263397169
14022347 108 18335700585201239171
14115302 16 17968360304154394946
14251745 187 18272371979458230574
14790565 3 18124043334419719825
15475509 35 13828689190851896829
15475509 8 18201454549536287565
15635459 17 17846215596227404718
16752209 62 18334844018424928281
16945 1 18336807754713694297
18915476 22 16845279592697232448
19765921 60 16950853612458677608
20600515 1 18121747708189761856
20645476 183 17385439916758735507
20645477 70 16773790420195202564
21639500 275 15285352938283263464
22182313 1 18201147845594593447
22802520 49 18202562873597931490
2334 1 17830714810353688049
23526113 38 17703786986258624992
23557571 272 18340205310157734568
23559900 14 18342735200772195100
2748010 2 17977083975754614473
3323516 105 17989488519636144503
33382 64 15768630149252900005
474 4 15791731940460848804
484985 159 16052699758187354534
5262128 65 18268163104877144340
6786 2 13604463327619604666
77492 1 17385989676862101529
81228 2 18341896294374216833
84936 31 16486119768645369016
9981440 41 16883309651778039156

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
6.8
2.47
2.16
0.88
0.07
0.23
1.6
3.93
-1.34
-0.01
2.56
-0.01
1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.983

> <PUBCHEM_SHAPE_VOLUME>
220.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$