23287637
  -OEChem-04272400523D

 34 36  0     0  0  0  0  0  0999 V2000
    0.9258   -0.0645   -1.4306 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2266    1.4542    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -1.9063    1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126   -1.7577   -0.2999 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -1.6943    0.6814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6901    1.9135   -1.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8599   -0.9414   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5665   -1.2758   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8159    0.1962    0.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0353   -1.2740   -0.8389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    0.0761    0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9143   -3.1712   -0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503    0.7043   -0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9471    1.0013    0.7732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1668   -0.4689   -0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1226    0.6687    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -1.2509    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.7178    0.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    1.9595    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7950    2.5110   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    2.6022    1.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192    0.4699    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074   -2.1415   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1680   -3.3152   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6992   -3.6077    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0030   -3.7509   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8449    1.8677    1.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0788   -0.7306   -1.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    0.2688    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4700    2.4773    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0318    3.4778   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0815    3.1106    1.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3732    3.3120    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    2.3217    2.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 15  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23287637

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
19
27
20
3
2
7
25
11
32
6
33
31
18
21
12
8
30
4
15
34
26
23
10
22
17
29
13
24
5
16
9
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.24
10 -0.15
11 0.09
12 0.37
13 0.41
14 -0.15
15 -0.15
16 0.08
17 0.69
18 -0.15
19 -0.15
2 -0.36
20 0.16
21 0.28
22 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.52
5 -0.66
6 -0.62
7 0.1
8 0.64
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 acceptor
6 1 5 8 11 13 17 rings
6 6 11 13 18 19 20 rings
6 7 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
0163575500000001

> <PUBCHEM_MMFF94_ENERGY>
92.2757

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.542

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17604137216889048304
10465860 228 18261390079179988182
10498660 4 17632582655787667161
11640471 11 18409732901795721758
12107183 9 18266169544288165130
12173636 292 18271799181182190871
12422481 6 17677900028871539901
12633257 1 15864359102627776233
12788726 201 18053932128970582231
13583140 156 17603864554916437491
13828863 39 14854165293117830724
13965767 371 18260832549058602461
14251764 38 18046622301091796869
14251764 75 18339659913562325921
14739800 52 17985808540729325952
14767858 380 18200576104386320007
15188451 53 14996577235030489297
15209294 21 18264481953132503540
15238133 3 18201711852257546216
15342168 16 18410295796336451141
15475509 8 18196946483206447238
15527383 91 18040993995700130610
17810953 82 18338521820248201641
17834072 32 18341617005604262233
19377110 9 18337680801870304723
20157964 124 18187916275521413495
20715895 44 18050844425826644489
21065198 48 18408599283853864083
21503847 285 18335987476147631426
21864079 5 18413116052072315349
22149856 69 17845669054177903451
22950370 63 8718825410003001669
23184049 59 18114178618498723975
235170 7 14692566602934272337
23557571 272 17346036795932272335
23559900 14 17702952417962446214
245318 6 18042422376762944117
2838139 119 17272836865818067216
341906 21 17989201564165035072
3472631 163 18202284684857219453
34797466 226 14907598122486073769
38570 142 17751387142638696108
44802255 64 17056697107982181292
474 4 18114457959113883338
5048184 11 18336549425131105532
5104073 3 18260264157276258867
57724786 102 18040445385988740564
6328613 192 18190185766759643276
633830 44 18343301431664256927
636775 72 17691125255742805640
7064713 232 18412256246680056888
7808743 9 18270682081404634321
7832392 63 18336545014611175254
960060 61 11095874952563057265
9981440 41 18341613762725099739

> <PUBCHEM_SHAPE_MULTIPOLES>
409.34
10.61
2.95
1.18
4.57
0.2
-0.08
-8.33
1.8
0.3
0.1
-0.47
-0.04
-2.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
879.901

> <PUBCHEM_SHAPE_VOLUME>
228.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$