443504
  -OEChem-04232409213D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.6062   -1.0771    0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3985    0.2699   -0.9458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5044    2.2806   -0.5353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -2.2647   -0.7914 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8580    0.4632    0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5401    1.1059    0.2687 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7473   -0.8974    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5723    0.1291   -0.3124 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3621   -1.7759    0.4890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8507    1.3651    1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804    0.7193   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6866   -0.3180   -0.8858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    1.4019    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -0.6919    2.1201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6827   -1.4583    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383   -0.1079   -1.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061   -2.6504    1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    1.8010    1.9942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7305    0.8266    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966    2.1919    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -0.0087   -0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2872    0.9556    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504    1.6272   -0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1722    2.0264   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470   -1.5459   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0330   -0.3778   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -1.3516   -0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.2874   -0.3785 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443504

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
12 0.28
2 -0.56
24 0.4
25 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
8 0.28
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
6 1 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0006C47000000001

> <PUBCHEM_MMFF94_ENERGY>
42.1815

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.565

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18196924677055728220
12423570 1 14670570181056331827
12524768 44 18269271446751497704
12716758 59 18409451427024589986
13024252 1 16372157587481108446
14817 1 14610578318315595711
16945 1 18261672567246689426
20645476 183 17530971310339761906
20653085 51 16807039673494289748
21040471 1 18334287695326430985
21922407 69 14852434592705713465
22802520 49 18341062873107871334
23235685 24 18260269611953165949
23559900 14 18412269428952254388
241688 4 16969697789970154667
2748010 2 18338515351926622915
4369600 1 18343016649335705625
5084963 1 17749944436657449560
528886 8 18336273365991909185

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
3.08
2.07
1.06
0.66
0.33
0.04
-0.69
-0.6
0.15
-0.02
-0.52
0.04
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.803

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$