11769129
  -OEChem-04242414323D

 24 24  0     1  0  0  0  0  0999 V2000
    0.3930    0.8345   -0.6310 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.1979    1.9836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439   -0.4298   -1.5865 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5886   -2.4048   -0.5436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482    0.7478    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.5812   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742   -0.7881    0.6896 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8994    0.2497   -0.4100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7139   -1.3167    0.3690 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4056   -0.1461   -0.3330 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8940    1.3474   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    0.5228    0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -1.5738    0.6804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -1.6715    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -0.4495   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0179    2.0450   -0.8902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    1.9346    0.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560   -0.1885    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419    0.9544    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420    0.5456    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9800   -1.3304   -1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -3.1225   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4115    0.2504   -0.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    1.9869    0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11769129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
9
7
1
8
6
2
4
5
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.28
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.56
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
5 1 7 8 9 10 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>
00B3952900000003

> <PUBCHEM_MMFF94_ENERGY>
31.9739

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16661223459357761169
12423570 1 14902600661095057770
13024252 1 15648437043756673394
15775835 57 18202282515513521984
16945 1 18122903131648425367
19837323 101 18341330110273179496
20653085 51 18131077055903592876
21028194 46 18259985950838276924
21040471 1 18186811257207344030
23211744 25 17630300134035795115
23211744 41 17749942272004611861
23235685 24 18187082853817575508
29004967 10 17906167348147426003
369184 2 18261948669451492752
5084963 1 17989208178789009132
528886 8 18340195353980242265
68250623 7 18124602976946720329

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.4
1.68
1.18
0.21
0.55
-0.24
-2.09
-0.12
0.59
0.22
-0.35
0.23
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
426.229

> <PUBCHEM_SHAPE_VOLUME>
125

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$