61400
  -OEChem-10271505223D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.5770    1.7695    0.4928 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3897   -0.8657    0.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629    0.7896    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.5334    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6359    0.1223   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.1174    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1257   -1.5286   -0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279   -1.2008   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.4643   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347    2.4330   -0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236   -2.2401   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -0.3276    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9985    2.1521    0.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3702   -2.5753   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378   -1.9971   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2743    1.4686   -0.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6634    1.7214   -1.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3513    2.9431   -1.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.1792   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2888   -2.8697    0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -2.5871   -1.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115   -2.3226    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0995    0.0418    0.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507   -1.3316    0.5688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
4
6
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.28
11 0.28
12 -0.3
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.36
23 0.15
24 0.15
3 0.08
4 0.08
5 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000EFD800000003

> <PUBCHEM_MMFF94_ENERGY>
52.3947

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17471291756356749573
11206711 2 18411702101282686820
12032990 46 18195252336728418818
12138202 97 18263355898147967549
13380535 21 18197794210222195694
13380535 76 18196647402229842478
14325111 11 18411420588300012616
14614273 12 18410013191503766717
14897335 6 18266171721614654396
161256 15 18126279985287075096
16945 1 18410579512822022294
193761 8 18195248819197604703
20510252 161 18272090521883013552
20871998 184 18202285826859279070
21040471 1 18194968430815633624
21501502 16 18265610996422799786
23402539 116 18341886445840211527
23402655 69 18054211156300854181
23552423 10 18262245430317263966
23559900 14 18128819652096479366
241688 4 18196087978592381387
2748010 2 18197792006846145678
5084963 1 18201443618285057634
6333449 129 18341611477770381616
81228 2 18337687376847841923

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.97
2.35
0.67
3.94
0.44
-0.02
-0.71
-0.01
-2.61
-0.23
-0.05
0.1
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.674

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
