54711397
  -OEChem-04232417003D

 31 32  0     0  0  0  0  0  0999 V2000
    0.8047    0.8232   -0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.2047    0.3465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5087    0.4786   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.4313   -0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1381   -0.6362    0.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8970   -0.5500    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.1485    0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657   -0.9219    0.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -0.8473    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -1.3165    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    1.2680   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198   -1.3566   -0.9689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.1074    0.9215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4905    0.1855    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2230    0.0435   -0.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -0.9113   -1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3908    0.5529    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2061    1.2496   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9398    1.4559    0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -2.3923    0.2652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0551   -2.1006   -1.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4413    0.5115    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3811   -1.3114   -1.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7034    1.2946    1.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3021    2.1591   -0.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6655    1.4603   -1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    0.8849   -1.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -2.7904    0.4148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9856    1.6867    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3769    2.3900    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9142    1.0647    1.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  3  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 17  2  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54711397

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.23
10 -0.18
11 0.71
12 -0.15
13 -0.15
14 0.49
15 0.08
16 -0.15
17 -0.15
18 0.06
19 0.28
2 -0.53
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.45
3 -0.36
4 -0.57
5 -0.57
6 0.08
7 0.03
8 0.08
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 6 7 8 11 rings
6 9 12 13 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
0342D46500000002

> <PUBCHEM_MMFF94_ENERGY>
57.0617

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18408326579332019891
11089746 13 17917982889167556968
11471102 20 18334856134691207086
12107183 9 17692815891516816963
12236239 1 18272650147368288427
12596602 18 13479140090184471093
13760787 5 18113896079008199886
15196674 1 18339079405554971841
18186145 218 17968085452291606491
19489759 90 16558753407754412299
200 152 18201434817849738135
20645477 70 18337107865358836246
21033648 29 17023448829091322821
21267235 1 18342463685545367855
212847 35 18334015003790202436
21421861 104 17823970152731425850
23402539 116 17775559849639744733
23402655 69 18342738524507144063
23557571 272 15051740763396585689
23559900 14 16774073003210113802
2838139 119 18261944151842847373
29717793 49 17775290439437093846
300161 21 18060131025134600867
335352 9 18408886235573240958
34797466 226 16415202346864726840
3545911 37 18342177773809249147
4072396 5 18335973212993810330
474 4 18408324393257112723
5104073 3 18187921845798441770
542803 24 18113336422672117861
57724786 102 17749397021680574356
59755656 520 17894630366222236387
633830 44 18338233894414651030
8272917 22 18410857620697750094
9971528 1 18343019991548008804
9981440 41 17332230404637638448

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
12.46
1.76
0.89
3.58
0.18
0.04
4.41
0.1
-0.57
0.1
0.35
-0.05
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.25

> <PUBCHEM_SHAPE_VOLUME>
201.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$