131752009
  -OEChem-03252309423D

 41 43  0     1  0  0  0  0  0999 V2000
    0.2342    1.1506   -0.6948 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8619    2.8775    0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0966   -0.8629    0.3238 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4421   -0.9920    0.0958 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3913    0.6353   -0.0012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6651    0.0698   -0.9981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9522   -1.6147   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815    0.6557   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770   -0.7389   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2797   -0.6046    1.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5562   -1.3285    1.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.3982   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    1.5678    1.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0521    0.6272   -1.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7699   -0.3919    1.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    0.4053   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4100    0.9425   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.3231   -1.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.6939   -1.7017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -2.6291   -0.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399    0.8734   -2.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484    1.3977   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8663   -0.8316   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7259   -0.9896   -1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9011    0.3243    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -1.3720    2.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018   -2.3824    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956   -0.7542    2.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6400   -1.2331    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4077   -2.7017   -1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9581   -2.4564   -0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -3.1482    0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    1.2701    1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    1.6105    1.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    1.2285   -1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162    0.1236    1.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808   -1.3583    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0411    3.4534    1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345    0.1218   -0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    1.4981   -1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632    1.6199    0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131752009

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
13 0.28
14 -0.29
15 0.14
16 -0.28
17 0.14
2 -0.68
35 0.15
38 0.4
5 0.28
6 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
5 1 3 4 5 6 rings
5 3 5 7 8 9 rings
6 4 6 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
07DA604900000002

> <PUBCHEM_MMFF94_ENERGY>
60.7885

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.041

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 16878238467035549698
10948715 1 18196925789273000736
12423570 1 17973756797586845550
12654215 9 18335703806221034452
13134695 92 18271523083456743580
13380536 243 18341900653623590615
13380536 305 18342735200160369335
13538477 17 16081087108138187825
14648413 74 18271807990101572644
14817 1 16664594798194664474
14993402 34 18059300867864325894
15219456 202 18260278463759307278
15309172 13 18338246985433095527
15490181 7 18262791981726742571
15775835 57 18259988162814876239
16945 1 18272386277467668930
18186145 218 18273208686685695885
18981168 100 17844808285541293354
20233049 118 18335984147331783724
20511035 2 17172609542555813687
21501502 16 18267860777828566510
21524375 3 17764579211644349464
22344851 12 18261961756053547234
22892500 29 18412261722921465549
23175994 123 18269565948696352590
23402539 116 17844533206314322142
23419403 2 16961887048208286602
23493267 7 16226058777128035553
25 1 18265057942311171495
2748010 2 18263368164426813335
276578 36 17603587395986044987
3060560 45 18271519802191471967
3286 77 18116979027812802795
495365 180 18338780253015227285
528886 8 18343588421363079534
5337951 7 18343582949595570588
53812653 166 18186239528240562352
549884 4 18413108346610926916
63268167 104 18340780281365758802
7364860 26 18273492394702535084
74978 22 18202003252318147439
77492 1 16916795041429084819
81228 2 17828765384759250531

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.17
2.09
1.39
4.07
0.38
-0.34
1.2
0.85
-1.03
-0.33
-0.32
-0.08
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
719.327

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$