129712058
  -OEChem-12282221573D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.9064   -1.1270   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    1.5550   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1960    2.3371   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5770    0.3978    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348    0.1383    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440   -1.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3604    0.3112    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651    0.9975    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2439   -2.3060   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2726    0.1813   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -0.8266    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6282   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535    1.6084   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1906   -3.2985   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2634   -0.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2869   -2.9758   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1160    2.6553   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.6662   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7749    1.1674   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7748    1.1678    0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -0.4821   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
129712058

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.28
10 0.2
11 -0.15
12 -0.15
13 0.28
14 0.15
15 0.15
16 0.15
17 0.45
2 -0.36
21 0.45
3 -0.51
4 -0.51
6 0.14
7 0.08
8 0.06
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
5 1 5 6 8 10 rings
6 5 6 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
6

> <PUBCHEM_CONFORMER_ID>
07BB3FBA00000003

> <PUBCHEM_MMFF94_ENERGY>
30.0733

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.549

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575093263582500
11206711 2 18120941607326041223
11471102 20 18338230445576998021
12423570 1 17845363354340879335
12524768 44 18335703823390341039
13380535 76 18410289259206517178
13897977 150 18410853291422962877
14648413 74 18120937200526337712
15775835 57 18343024423236969896
16945 1 18338797788876125351
17990270 104 18123469367210000282
193761 8 18194683657330530308
19973954 147 18266740169062898025
20645477 70 18341045221414907271
20871998 184 17766287848392494206
21040471 1 18266459987071861986
21501502 16 18267587901228767169
2334 1 18266740370879141507
23402539 116 18055342802361657630
23552423 10 18337671897622351967
23559900 14 18127700538238614100
241688 4 17402614047929848418
2748010 2 18338242685738296135
5084963 1 18058445413495081427
528886 8 18339356478137248889
53812653 166 18271243949015715184
7364860 26 18342458089202825222

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.18
2.45
0.59
0.51
0.28
0
-1.77
0
-0.99
0
-0.04
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.08

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$