66336
  -OEChem-06191306053D

 25 25  0     0  0  0  0  0  0999 V2000
   -3.1540    1.4802    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4995    0.6935   -1.1541 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1296    0.1697    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -0.2195    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -0.4337    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2634    0.1523   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392    0.6365    0.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4942   -1.7042   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.4362    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8365   -1.9045   -0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7302   -0.8344   -0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.3231   -0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118    1.2048   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4695    0.5613    1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -1.1250    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083   -0.6331   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9132    1.0931   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5956    1.6298    0.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.5457   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846   -2.8941   -0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7583   -1.0603   -0.5529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9697    0.5030    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6056    0.8702   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0634    2.1470   -0.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4339    0.8128   -0.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  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
M  END
> <PUBCHEM_COMPOUND_CID>
66336

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 -0.15
11 -0.15
12 0.66
13 0.28
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
25 0.5
3 -0.57
4 0.14
5 -0.14
6 0.06
7 -0.15
8 -0.15
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001032000000001

> <PUBCHEM_MMFF94_ENERGY>
34.7644

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411417349441315640
10726558 24 18343024354623105271
12138202 97 18131632283474174423
12186901 62 18342184392100690327
12251169 10 13045953412140341128
12500047 106 18343300388161133982
13024252 1 11747205888345435899
13214271 11 17458351844564376561
13380535 76 18341330007326184031
14897335 6 18411415073003062771
14911166 2 18131347501514998785
14943859 89 18411699872431913387
15669948 3 18339917216367570638
15775835 57 18260548904901802280
1741750 31 18342458110461241163
18186145 218 17703796924644175394
187816 3 17703790301883882041
200 152 14333413328654378294
20279233 1 17275103946845081958
20645476 183 18334575763183897199
20645477 56 18413108368069978145
20645477 70 16056605322632281884
20711983 171 18335702758470573446
20871999 31 18271241724528526527
21524375 3 18335699395426719571
22079108 93 16733274537719441273
23402539 116 18272359876076977268
23557571 272 18129676299295494399
23559900 14 18131914858674272690
2748010 2 17693357246738936515
293599 30 18272091544333474393
366044 4 18412542090017977891
4175511 318 18411415107483964925
449060 50 14057010446759849094
573450 72 18335967745173550906
6333449 129 18273494598010149987
633830 44 17603872200053254226
77492 1 17895182333854143098

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
8.16
1.54
0.84
5.04
0.54
0.02
-3.8
1.19
-1.61
0.12
0.65
-0.05
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.668

> <PUBCHEM_SHAPE_VOLUME>
144.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$