5369489
  -OEChem-10091916223D

 23 23  0     1  0  0  0  0  0999 V2000
    3.6964   -0.7152   -0.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    0.2533   -0.1130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8101    0.2706   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6446   -0.1443    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.6141   -0.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209    0.3003    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1682   -1.0502    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7641    1.2743   -0.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.3757    0.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1105    0.9489   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4857   -0.3761    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1574    1.2263   -0.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895   -1.0947    0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    1.5699   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3695    1.0249    1.9022 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8687    0.5790    1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300   -0.6826    1.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4502   -1.8635    0.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877    2.3114   -0.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8079   -2.4080    0.4051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    1.7271   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5341   -0.6296    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6243   -0.4508   -1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5369489

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
2
6
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
13 0.15
14 0.15
18 0.15
19 0.15
2 0.42
20 0.15
21 0.15
22 0.15
23 0.4
3 0.03
4 -0.29
5 -0.18
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 3 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051EE9100000004

> <PUBCHEM_MMFF94_ENERGY>
23.9223

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16559032692260937145
11132069 177 18410290315546795961
12032990 46 18411708698410410447
12932764 1 17385437722246724852
13024252 1 14562529579268073237
13296908 3 18201721756103808198
14144814 61 18186517696203225000
14325111 11 18410293601159815196
15219456 202 18131635560454891838
190213 19 17530682108611104866
20279233 1 18131630088903913950
20281407 28 18411986883484409378
20528008 55 18202278121576978569
20645464 45 18131071536891398247
20645477 70 17131552735177516902
20715346 28 18060137652395602788
20871998 184 18271530909098445855
23402539 116 18342729733489746237
23463225 33 18040992899998199362
23552423 10 17824266123037883781
23559900 14 18341332206776298342
3248919 1 18410852174773722612
369184 2 16774079579015949191
43471831 8 18187360991726452115
449060 50 17846213414716230192
7364860 26 18194128644688071660

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
7.15
1.23
0.83
4.65
0.06
-0.08
0.37
-0.74
-0.95
0.02
0.73
0.02
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
447.887

> <PUBCHEM_SHAPE_VOLUME>
129.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$