11052
  -OEChem-10101916373D

 28 28  0     0  0  0  0  0  0999 V2000
   -0.2291    2.0441   -0.0397 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    1.1322    1.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    1.2110   -1.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6681    0.5907   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -0.0735   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578    0.6813   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763    0.2741    1.2706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    0.2449   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2633   -1.4667    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824    0.0430   -0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.3502   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.1050    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4634   -2.0622   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    0.8361   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703    1.6808   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364   -0.7876    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4109    0.8456    1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9075    0.5388    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485    0.4922   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355    0.8141   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -0.8186   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1625   -2.0762    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -3.1912    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408   -1.7992   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0412   -1.8065    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3373   -3.1504   -0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    2.3125   -0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.6649    1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.53
10 0.09
11 -0.14
12 -0.15
13 0.14
14 0.63
2 -0.65
22 0.15
23 0.15
27 0.45
28 0.5
3 -0.57
4 0.14
5 -0.14
6 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 14 anion
3 4 7 8 hydrophobe
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
13

> <PUBCHEM_CONFORMER_ID>
00002B2C00000001

> <PUBCHEM_MMFF94_ENERGY>
45.7833

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.503

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410576180075067683
11206711 2 18050002487202074703
12382932 28 18337946887087500832
12423570 1 11781515530024978383
12491281 212 17703518743917956131
12524768 44 18411984628595099383
12932764 1 17989488498425038857
13140716 1 18410856546792499987
13296908 3 18041284279348615283
13380535 21 18337686298494968002
13380535 76 18410565223561001362
13897977 150 18411980294898945783
14617773 55 17845380937994686833
14897335 6 18340757225907629686
15219456 202 18113905927220373507
15775835 57 18202006521025571553
161256 15 18338518508738128542
16945 1 18410855503178308389
17844478 74 17895489041884926349
18186145 218 18272093785778563869
20645477 70 18339073775470149135
20715346 28 17894917308633746415
21029758 27 18046075852280978398
21501502 16 18196093239779865937
230 275 18408039598128081874
2334 1 18338516451322803767
23419403 2 15365799616762394259
23493267 7 17530970159030044368
2748010 2 18410018761865859599
276578 36 18341345443153387192
5084963 1 17986100825452820091
528886 8 18411136969491004200
53812653 166 18271246130932824656
63268167 104 18413384324424949185
7364860 26 18200872881767269358
77492 1 17703505507050263215
81228 2 17762616595915059298

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
5.17
2.05
0.98
2.17
0.57
0.04
-1.04
-0.01
-1.37
-0.01
0.45
-0.21
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.03

> <PUBCHEM_SHAPE_VOLUME>
155.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$