68
  -OEChem-05042401443D

 28 28  0     1  0  0  0  0  0999 V2000
   -0.4451   -1.6790   -0.4456 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2685    0.5036    0.2562 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.6548   -0.9189    0.4618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0287    1.2935    0.9303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.1507   -1.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -0.5493   -0.7446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9897   -0.5720    1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1891   -2.6383    0.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -2.3989   -1.6611 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9513    1.5819   -0.7363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -0.1133    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5611    0.0711   -0.0365 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8229    1.2487   -0.7262 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3574    0.5503    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    2.0672    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -0.5975   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    0.8517   -1.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6961    0.9734    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1170    1.2918    0.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4583    2.6819    0.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    2.7854   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0721   -0.8112   -1.9663 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.0396   -1.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -1.5586   -0.6177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    2.8399   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4880   -0.2559    2.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5753   -2.2367    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476    2.2633   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
21
17
4
16
15
10
3
6
22
19
14
11
8
18
12
20
5
7
9
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.51
10 -0.77
11 -0.7
12 0.28
13 0.28
14 0.28
15 0.28
2 1.51
25 0.4
26 0.4
27 0.5
28 0.5
3 -0.55
4 -0.55
5 -0.68
6 -0.54
7 -0.68
8 -0.77
9 -0.7

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 11 acceptor
1 5 acceptor
1 5 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 9 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000004400000001

> <PUBCHEM_MMFF94_ENERGY>
6.6981

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
11680611 10 18116147947050900938
12382932 28 18271234023472803728
12423570 1 17120048824025556860
13027679 85 16763116069360316068
13172582 1 18408035195681140992
14251711 518 17332527281124010959
14251745 187 17908717124307434518
15775835 57 17632583703875458913
15852999 172 18200015279507993775
15881359 60 18410564081225918037
16945 1 18260546744644028751
19930374 2 17901081050306948740
20511035 2 18339355378736384256
20645476 183 17968103022781268446
20653091 64 17753598341851796136
22344851 341 17972610058651637520
22802520 49 17843152365574959462
23402539 116 17414681501450747711
23419403 2 16456255567950496655
23559900 14 18130799941230882566
241688 4 17546185003382270723
2748010 2 18272940452486575575
5084963 1 18200328618767900209
528862 383 18042417991532275145
5337951 7 17275109405732645504
81228 2 17912919775566363735

> <PUBCHEM_SHAPE_MULTIPOLES>
284.15
4.02
2.5
1.41
0.8
0.74
0.13
-0.69
1.03
0.48
-0.66
-0.62
0.16
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.118

> <PUBCHEM_SHAPE_VOLUME>
174.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$