32619828
  -OEChem-04232407353D

 35 36  0     0  0  0  0  0  0999 V2000
    1.3083   -2.1138   -0.0816 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735    1.1861    0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0397    2.2931   -0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -2.1049   -0.0417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    2.4407    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.0599    0.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3116   -0.5087    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1467    0.3109    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -0.4337    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9998   -1.8485   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6994    0.0165    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112   -3.0137   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7915   -0.1717    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.8791   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1387    1.7508    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -0.6379    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9161    0.5068    0.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5277   -2.0438   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0701    1.5911    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9183    3.7196   -0.4859 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9348    0.3954    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4418   -0.7481   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8283    0.8316   -0.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    0.9439    0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6158   -2.9871    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810   -3.9706   -0.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4877   -3.0040   -1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9961    0.5425    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1644   -2.5311   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1548   -2.6011    0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6203   -2.1173   -0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2251    2.6591    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    3.9850   -1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7652    4.1716   -1.0103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8592    4.0873    0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
32619828

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 0.18
12 0.18
13 0.05
14 0.71
15 0.81
16 -0.18
17 -0.15
18 0.18
19 -0.01
2 -0.28
20 0.28
24 0.37
28 0.15
3 -0.43
32 0.15
4 -0.57
5 -0.57
6 -0.49
7 -0.18
8 -0.09
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
5 1 7 8 9 10 rings
5 2 13 16 17 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
4

> <PUBCHEM_CONFORMER_ID>
01F1BD3400000001

> <PUBCHEM_MMFF94_ENERGY>
39.2488

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17603585253055963811
10608611 8 18410291436833895139
10616163 171 18269837665450007087
10688039 33 17969508108431799284
10967382 1 18410573989826233070
11405975 8 18413393112133986395
116883 192 18124037819501525870
12107183 9 17908990902787244619
12403259 226 18335417959226105429
12507557 5 18410855464903274609
12788726 201 17829334579800972426
12916754 54 18412546518356327819
13140716 1 18266729363653051968
13167823 11 18413668011347422679
138480 1 18410013255723281732
14178342 30 18052520351871306426
14341114 176 18340494382963142883
14790565 3 18265057027979802292
14866123 147 17331120494666749683
15042514 8 17472977303703953226
15196674 1 18411137996067685859
15420108 30 17985243391915990250
15442244 35 18411983520545979179
15536298 74 18341331175451585585
15885798 251 18264205808004550434
1601671 61 18411420605463999148
17492 89 18411418457849339775
18186145 218 18040710355817244483
19930381 70 18121778602448515065
20645477 70 18270401581723610246
20671657 1 18337678636394651005
21065198 57 18411138026538541451
21267235 1 18411990169097753303
21421861 104 17897437290769627706
21478907 32 17762339107142999714
21709351 56 18411694417865736783
221490 88 18336836371928040363
22289505 5 18335978679764595628
23402539 116 18341605975906758615
23558518 356 17973440198394306378
23559900 14 18411131463870412475
3004659 81 18115595821122557894
3060560 45 17988649579869970750
335352 9 18267022752589421453
34934 24 18411415112217022030
350125 39 18411141372386454891
3545911 37 18411419505836268339
4214541 1 18411700959338408851
4409770 3 17540245454543883748
474 4 18190738833006346257
5104073 3 18411700963390933339
7364860 26 18340769329330944744
77779 3 18411700976375950675
7832392 63 18339920514954792342
9709674 26 18336831991288433595
9971528 1 18340764854112276306
9981440 41 17688867957325548456

> <PUBCHEM_SHAPE_MULTIPOLES>
386.98
9.79
3.54
0.64
6.64
1.87
0
-2.63
-0.45
-2.35
0.33
-0.08
0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.614

> <PUBCHEM_SHAPE_VOLUME>
222.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$