62932781
  -OEChem-04192417093D

 32 33  0     1  0  0  0  0  0999 V2000
    0.8232    1.6605   -0.4353 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6781    0.4859    0.5047 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1657   -1.1090   -0.8814 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -1.3665    1.2427 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.4516    0.2033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    1.3897    0.7609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1784   -0.8293   -0.6299 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3399   -1.0172    0.2288 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6122   -0.3932   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8677   -0.9390    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859    0.0094   -0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -2.4819    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -0.1326   -0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8359    1.2500   -0.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2770   -0.6907   -0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4408    0.4198    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.1406    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9243    2.0910    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1886    1.5131    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7257   -0.4523    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0607   -0.4721    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6084   -1.1015   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1666    0.4840   -1.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1417   -1.1866   -0.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3581   -1.6554    0.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -3.0865   -0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4371   -2.9151    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8523   -2.5731    0.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4157   -1.7633   -0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7938    3.1634    0.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0308    2.1649    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1634    1.3329    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 32  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62932781

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
31
36
35
23
37
11
15
30
20
25
24
33
22
13
26
32
16
34
38
18
12
27
7
19
3
4
1
28
9
21
14
10
8
17
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.06
11 0.2
13 0.23
14 0.04
15 -0.15
16 0.66
17 -0.14
18 -0.15
19 -0.15
2 -0.34
20 1.16
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.5
4 -0.34
5 -0.65
6 -0.57
7 -0.57
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 hydrophobe
1 5 acceptor
1 6 acceptor
1 7 acceptor
3 5 6 16 anion
5 1 7 11 13 14 rings
6 13 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
03C0472D00000002

> <PUBCHEM_MMFF94_ENERGY>
28.076

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.651

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339632439510504408
10366900 7 18114471089361663872
106641 1 18059856211610039907
10670039 82 9943538387879027467
11796584 16 17240482516119899587
12107183 9 17547009628798096418
12236239 1 17967251979649210356
12596602 18 17989491813770604707
12670543 26 7997977864054433984
12892183 10 18337954489390708654
13533116 47 18114456765635611242
13668630 136 14996284700043168128
14251732 16 18343018934316115026
14251764 18 18272376378259193777
14341114 176 18343022177691585184
14787075 74 18343016713955147170
15183329 4 9079119964298228834
15196674 1 18338516322715871358
15880784 105 18272938176407356666
15927050 60 17620196877056616316
17834072 33 18413385436768796294
17834072 8 8790885190258320104
17844677 252 17987808401786940108
1813 80 17095530556529147670
18335252 114 9655304696439740523
19489759 90 16805318877440729925
200 152 14779266410224543997
20602899 9 14923954444323208433
20645477 70 12251904772499893256
21065198 48 18336826373544459338
21065199 12 18338516322858244174
21267235 1 18411144615250248358
21285901 2 9583254859344305794
21503847 285 13110952128991627394
22079108 93 18412256264608557546
23402539 116 18412822482757804375
23559900 14 18260265295505992505
26918003 58 18040156231884355955
3009799 131 18260818294626539053
32948 21 8862937282348280646
347723 3 13334734618032452965
3545911 37 18202563973974612004
3759504 43 12175616278850689781
4325135 7 18131628997702626692
474229 33 18341894099492960486
4990 188 12035450523313459441
5104073 3 18266182733789378810
542803 24 15913329082791286262
59682541 35 18340763858022658216
67856867 119 18188495790647172588

> <PUBCHEM_SHAPE_MULTIPOLES>
376.9
13.63
1.94
0.85
5.37
0.02
0.03
1.62
-3.08
0.21
-0.23
-0.1
0.09
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
786.548

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$