25201420
  -OEChem-04192420253D

 29 31  0     0  0  0  0  0  0999 V2000
   -1.2000    2.0212    0.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -1.8211   -0.2738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7489    0.6655    0.1088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175   -2.5815   -0.2958 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2316   -0.2887    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -0.3344   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.4702    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1070    0.9979    0.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.6679   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1187    0.2715    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943   -1.3361   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    1.6959    0.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4595    1.3362    0.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285    0.3379    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.9011   -0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -0.5461    0.9861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0465   -0.9953   -0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891    0.7129   -0.9406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -0.7344    0.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8829   -0.1049    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7237    2.5973    0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7594    2.3742    0.2767 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4629    1.5380   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1143   -1.0409    1.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.7591   -0.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    1.2048   -1.6943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5451   -1.3730    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2797   -0.1450    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4695   -0.8828    0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25201420

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.16
10 0.03
11 -0.17
12 -0.07
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
4 -0.83
5 -0.53
6 0.09
7 -0.01
8 0.08
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 donor
1 5 donor
6 1 6 7 8 9 12 rings
6 10 15 16 18 19 20 rings
6 6 8 11 13 14 17 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>
10

> <PUBCHEM_CONFORMER_ID>
01808B0C00000001

> <PUBCHEM_MMFF94_ENERGY>
71.7767

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409164454500582295
10616163 171 18410576214456437670
11132069 177 18342458131798842883
11315181 36 17775569753802713424
12011746 2 18342733005954288077
12107183 9 17539961780797079896
12236239 1 18113618989082224588
12390115 104 17915754076330602809
12403814 3 17821727213477359493
12788726 201 18336262332216106544
13140716 1 18269837678497841777
13167823 11 18259703402272443762
13288520 33 18413389834488305260
13583140 156 13901905647995358407
13760787 19 18187365449685746410
13760787 5 18113897186703457029
13862211 1 18341328976908430047
14386348 63 17346884450993912692
15042514 8 18339364188395420427
15099037 51 18413107269075204709
15196674 1 18339360880515832277
16752209 62 18339912788087379483
16945 1 18342177769767411497
17804303 29 18271524286174199929
1813 80 17241053098166986894
18186145 218 16370720478459895672
18681886 176 18410291450277966264
19489759 90 17346881135231752449
200 152 17894629249435351712
20279233 1 16917072169914586558
20645477 70 14924213882080686256
21033648 29 16056587717033652666
21267235 1 18408892853463716099
2297311 6 18201728340436606380
23175994 123 16845575331049219929
23402539 116 18271802440787574743
23557571 272 17988648450251347184
23559900 14 18272368715694938600
26918003 58 17312825978463997728
300161 21 18261104188655124348
3004659 81 18334298661026790692
335352 9 18411980269862631741
3545911 37 18411138013511006878
4214541 1 18409729568843071228
474 4 17242181360575095044
4921388 177 15719682068705450451
5104073 3 18339926033766319848
542803 24 17676206879294486948
559249 180 18188766141890168618
59755656 215 18270968942845581318
67856867 119 18262519337962896236
9709674 26 18411990156735220942

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
11.31
1.78
0.81
4.76
0.34
-0.01
0.22
-0.05
-1.39
0.08
0.64
0
-0.79

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.641

> <PUBCHEM_SHAPE_VOLUME>
200.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$