159269
  -OEChem-09042101263D

 31 32  0     1  0  0  0  0  0999 V2000
    1.5971    0.1926   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7373   -1.6882    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367    2.8489   -0.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1740   -2.8041   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3689    0.4504    0.2139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600   -0.5903   -0.1781 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569   -1.1708   -0.0831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0350   -0.6230    0.7270 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9358   -0.8922   -0.3098 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6300   -1.0884    1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.5083   -0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6250    1.8614    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8373    0.7350   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357   -1.6091   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1024    1.1510    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879    0.1352    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    2.5835    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6010   -0.3323    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -1.7838   -0.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668   -2.1280    1.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1855   -0.4521    1.8027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112    0.5674   -1.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5205    2.1250    0.9777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674    1.8821    1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0527    1.4762    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3226   -1.8693   -0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4769   -1.8874   -0.1134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3309    3.7014   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    2.7155    1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406    2.9140   -0.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    3.2438    0.3344 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  8  1  0  0  0  0
  2 26  1  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  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
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
159269

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
13
9
2
15
7
3
4
12
5
11
6
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.28
12 0.28
13 -0.04
14 0.69
15 -0.12
16 0.62
17 0.14
2 -0.68
25 0.15
26 0.4
27 0.37
28 0.4
3 -0.68
4 -0.57
5 -0.57
6 -0.47
7 -0.49
8 0.28
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 donor
5 1 8 9 10 11 rings
6 6 7 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00026E2500000001

> <PUBCHEM_MMFF94_ENERGY>
40.2836

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.753

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413668010961930512
10967382 1 18411418457421441733
11132069 177 18202277005223130811
12251169 10 18409724054395057610
12403260 363 18340759347990563621
12932764 1 17604136073831934302
13140716 1 18337668727788976683
13538477 17 18336261331478000951
14144814 61 18409728426423819162
14787075 74 16961257397512855186
15442244 35 18338514145293981392
15536298 74 18412825811241550264
15669948 3 18271241750034787567
15775835 57 18335425685608624044
16945 1 18411983554789893919
17802600 8 18337386054616564913
1813 80 17097777860098291866
18186145 218 18059019358733539873
20510252 161 18201439143034812369
20559304 39 18408604725814506168
20671657 1 18336273405074376684
21501502 16 18269550696808548382
21524375 3 18264209115118773279
22094290 62 18410854343753156512
22445834 79 18114455652532043666
2255824 54 17967816055047820882
22854114 111 18333449863155468912
23402539 116 18200297849975567919
23557571 272 17702099381791313594
23559900 14 18272368668133566366
2748010 2 17836365951911483951
44154327 71 18338241573637327933
474 4 17678741356744830412
6333272 397 18411700959179964985
69090 78 18341888585044979135
7097593 13 18189041019739558426
7364860 26 18412544327785479918
74978 22 18410573989757804310
7832392 63 18410290285893449088
9709674 26 18413393141576908175
9981440 41 17758394463365535872

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
6.39
2.7
0.79
1.1
0.77
-0.05
0.97
-0.61
-0.13
0.18
-0.33
0
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.134

> <PUBCHEM_SHAPE_VOLUME>
176.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$