1790832
  -OEChem-04232414283D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.5131    1.8746    0.4750 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128    2.8961   -1.0379 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9928   -2.8405    0.5333 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5395    0.8777   -0.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -1.1657    0.6029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.4159    0.0528 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8815    1.0026   -0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1092   -2.3361   -1.6865 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9825   -0.2035    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6362   -0.6391   -0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0595    1.1423    0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7848    0.3892    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651   -1.0928    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2597    1.9744    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2244   -1.9875   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5276    1.3836   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4563   -0.1922    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9408   -0.2265    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7696   -1.2040    0.5506 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603   -0.6683    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664    0.5999   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -2.1180    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9909   -0.7542    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5172   -1.1162   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6732    1.7645    1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0477    3.0475    0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0346    1.7599   -0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0293   -0.5159    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5356    1.7136   -0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.6752   -2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8309   -3.2725   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -2.1820    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0128   -1.1465    0.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5329    1.3887   -0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  2  0  0  0  0
  4 18  1  0  0  0  0
  4 21  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 15  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1790832

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 -0.09
11 -0.14
12 0.1
13 0.18
14 0.18
15 0.72
16 0.5
17 0.71
18 0.05
19 -0.15
2 -0.38
20 -0.15
21 -0.01
28 0.37
29 0.37
3 -0.57
30 0.37
31 0.37
32 0.15
33 0.15
34 0.15
4 -0.28
5 -0.57
6 -0.49
7 -0.49
8 -0.8
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
5 1 9 10 11 12 rings
5 4 18 19 20 21 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>
19

> <PUBCHEM_CONFORMER_ID>
001B537000000001

> <PUBCHEM_MMFF94_ENERGY>
60.4222

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16702017552466296626
10616163 171 18412826906326731774
11014199 57 18046066222663308559
11045977 3 17917987291746626928
11315181 36 18410012151926749016
11524674 6 17131828738429598974
11578080 2 13109589778202519121
12107183 9 17617940232160495424
12236239 1 18335140886464304952
12553582 1 18188192269755766354
12616971 3 17676204680809340564
12788726 201 17416969421965584736
13167823 11 18408602557125190050
13551218 46 18338800013637776547
14251764 18 18410298004240025385
14341114 176 18202566198456922536
15042514 8 18197217160693573007
15196674 1 18410293579690461402
15537594 2 18040435456308701554
15849732 13 18261394425692446117
17492 89 18047755089766901227
17804303 29 18343864433004265601
1813 80 17458915855395728796
19141452 34 18411982455388938508
19489759 90 17275103899226090537
20511986 3 18334564746756196344
20681677 155 18410854352200751138
21267235 1 18336835272611292515
23035841 295 18335703819728441514
23402539 116 18343015576037084373
23559900 14 18200584903682818744
23566358 27 17753339960882808565
23622692 118 18127966623613650343
23728640 28 18272370910291494471
335352 9 18409166611064795085
34797466 226 17417541323258915708
34934 24 18261671480561895849
351380 3 18040994029954244058
4073 2 18261115227428126274
4214541 1 18412263930270853040
5104073 3 18411140268047377088
5364581 5 17842536703868281880
5385378 56 18055647114333589433
5486654 36 18041287680852178171
559249 180 18410854339331705563
5924683 9 17846206825888407695
59755656 215 18129388103607751046
7226269 152 17917997135832904977
9953998 17 18270667720030723776

> <PUBCHEM_SHAPE_MULTIPOLES>
407.32
13.29
2.69
0.89
13.29
0.06
0.22
0.75
-2.21
-2.45
0.57
-0.3
0.07
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.915

> <PUBCHEM_SHAPE_VOLUME>
235.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$