22333445
  -OEChem-05042402083D

 40 41  0     0  0  0  0  0  0999 V2000
    0.0706    1.4372   -0.3512 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9156    1.7165   -0.5183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -2.9852    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355   -3.1394    0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    1.4690   -0.4646 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7220   -0.6053   -0.2399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.4915   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048    1.0981    0.7954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2771    0.5691    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -0.6204   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174   -0.1751   -0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049    1.1606   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    2.2635   -0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2698    0.9078    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7123    0.2093   -0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7484   -0.9892   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4033   -0.2392   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7301   -2.4254    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    0.2454   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3401    0.1194   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    0.4749    0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4745   -1.4143    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -1.0346   -1.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.9648   -1.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6063    2.8252    0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6760    0.0832    2.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8675    1.8053    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2622    1.1169    2.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746   -0.6764    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7763    0.0177   -1.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3954    1.0418    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.6002   -0.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9826   -1.5003   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658    1.0119   -1.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -0.6017   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -3.9618    0.0953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735   -0.4243    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2174    1.1655    1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5847    1.2823    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8506    0.4503    0.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 36  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 32  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8 21  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22333445

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
3
39
23
7
49
41
25
31
44
18
40
21
6
9
33
29
51
4
28
12
13
20
43
8
48
19
17
46
14
2
26
22
47
50
30
5
32
38
34
15
24
11
16
10
37
35
45
53
27
36
42

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.46
16 -0.09
17 0.1
18 0.81
19 0.69
2 -0.56
20 0.3
21 0.27
3 -0.65
32 0.37
33 0.37
36 0.5
39 0.36
4 -0.57
40 0.36
5 -0.57
6 -0.49
7 -0.73
8 -0.99
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 cation
1 8 donor
3 3 4 18 anion
3 9 14 15 hydrophobe
5 1 11 12 16 17 rings
6 2 9 10 11 12 13 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>
7

> <PUBCHEM_CONFORMER_ID>
0154C80500000001

> <PUBCHEM_MMFF94_ENERGY>
45.6767

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.063

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18261109708284530280
10411042 1 17833550476549086111
10493431 412 18411421695758074779
10967382 1 18409170983151292807
12035758 1 18338529615586963977
12390115 104 18199483068530521673
12403259 118 17676212337998071261
12592029 89 18262243217966040747
12616971 3 17313383474636894326
12633257 1 18409447029305451404
12838862 33 18337373990639025573
13140716 1 18192725642365412593
13533116 47 17917151590317169814
15042514 8 18262807396696982699
15196674 1 18265053539663699111
15309172 13 18337401469776156929
16945 1 18263098647482976037
1813 80 16371009556124969126
19591789 44 18409735075423804319
20600515 1 18270414865841140012
20645477 56 18410572890483559844
21033648 29 18339346501082143144
21236236 1 18341893051784820687
21478907 32 17906173206836765359
21524375 3 18342461434940235367
21859007 373 17750774611198253068
22224240 67 18412832369967614177
23198884 109 16486977284303385996
23402539 116 18341044189852291711
23419403 2 17058646502857504859
23558518 356 17827924245494644786
23559900 14 18270978868899858190
23622692 88 18114181947704721636
25147074 1 17896324799840165420
2748010 2 17974012748036834615
2916195 48 18131064922742424656
335352 9 18409168835071604724
3545911 37 18413673504984510572
474229 33 18408888434353760215
5104073 3 18190183373359819384
5364581 5 18052523663845597288
542803 24 15985101899429023188
59755656 215 18339931411888638198
7226269 152 18202846543667349848
7364860 26 18050570642924909831
9981440 41 18261115123768584627

> <PUBCHEM_SHAPE_MULTIPOLES>
397.6
12.94
2.46
0.89
18.79
1.95
-0.32
-5.68
-3.3
-1.27
0.07
-0.2
-0.26
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
819.167

> <PUBCHEM_SHAPE_VOLUME>
230.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$