71477771
  -OEChem-04232411383D

 33 34  0     0  0  0  0  0  0999 V2000
   -2.0224    0.5708    0.5799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3624   -1.3229    0.1922 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4643   -2.2132    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0809   -0.5115   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5919   -0.6736    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6786   -1.8668   -0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    0.4740   -1.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8689    0.0339    1.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    0.7312    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1683   -0.3735    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -0.1859    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    2.0032    0.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    1.0743   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    2.1764   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4912    1.1974   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    0.1157   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -1.2294   -0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -1.0937   -0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -1.3790    1.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -2.5944    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1512   -2.2833   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7363   -1.7697   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336    1.4706   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6328    0.1273   -2.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2472    0.5858   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5074    1.0222    1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7817   -0.6349    1.8947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9340    0.1333    0.7928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1865   -1.3749    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    2.8659    0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5862    3.1747   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    2.1772   -0.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3409    0.1996   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71477771

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
7
6
12
14
11
8
2
9
5
13
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 0.08
12 -0.15
13 0.03
14 -0.15
15 -0.18
16 -0.14
17 0.71
2 -0.23
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
5 0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 acceptor
4 4 6 7 8 hydrophobe
6 2 11 13 15 16 17 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0442AA0B00000001

> <PUBCHEM_MMFF94_ENERGY>
60.169

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17989205971492453735
10498660 4 16153968193921009525
11045977 3 12247681586296200005
11471102 20 18335702775560862564
11806522 49 18411419531300285944
12236239 1 17917999394452549289
13134695 92 18272085032577809313
13167823 11 18271807960205886023
13690532 89 18412263934544565331
13760787 5 18411984663255271181
13862211 1 18409445878233156010
14251717 144 18409449206579297402
14576447 43 18269835466046339246
15196674 1 18410575080394485385
15342816 4 18342466928303354662
15477762 27 18410012169391337764
15788980 27 18260829302242531359
15848700 24 18408602569857201940
1798214 20 18412261748406172806
18186145 218 17603581941783761089
200 152 18343301457170010809
20281475 54 18342457062694955585
20645477 70 18408605863865119810
20671657 53 18412267246191489669
21250096 35 18272368680807354673
21267235 1 18338809939702505210
21501925 9 18411415094941915240
221357 26 18334002905315768461
221490 88 18191029117114020491
22485316 2 18342738537455394793
22646028 1 18130788970993052867
22646028 28 18202283636758208791
22854114 59 10303816479711775865
23402539 116 18342455911216367789
23402655 69 18407758131820680613
23559900 14 18336828688685020624
2871803 45 18260266313613415866
2916195 48 12107798444546138230
3004659 81 18187363203792481334
314194 84 18341615944673773003
3286 77 17775560919128721848
33824 294 18337952389573726456
4047638 21 8790885185973960648
4463277 69 18131072580705751142
46194498 28 17532088465925149813
465052 167 18273220823809893007
4990 188 17821726152071642049
5104073 3 18201442510378837211
5281201 14 17821729450807115805
573450 72 17561369482912060675
602551 16 15410606038385574141
633830 44 17386001797703084661
76465 3 18263922147137600946
9709674 26 18189618409515232555

> <PUBCHEM_SHAPE_MULTIPOLES>
332.24
10.56
2.01
0.85
5.66
0.05
-0.08
4.72
-1.2
-1.38
-0.12
0.88
-0.07
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.737

> <PUBCHEM_SHAPE_VOLUME>
188.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$