712441
  -OEChem-10091915073D

 32 33  0     0  0  0  0  0  0999 V2000
   -4.7042   -0.9352   -0.8434 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5407    0.0903   -0.2564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -0.0532    0.2111 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8472   -0.1239    0.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429   -1.1448   -0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7741    1.2014    0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1028   -1.3765    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1365    0.9310    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -0.0176    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1246   -0.0185   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1720   -1.0883    0.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.0912   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8146    1.3132   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616   -1.0521    0.4328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    1.1274   -0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1851    0.0556   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1801   -2.0845   -0.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8759   -0.8770   -1.5248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    1.6750   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.9010    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6666   -2.1234   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9756   -1.7627    1.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    0.5779    2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    1.8590    1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.9580    1.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4648    1.9397   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    2.0979   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9535    1.5473    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    1.2687   -0.5743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1534   -1.8889    0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    1.9947   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8001    0.9287   -0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  1  0  0  0  0
  2 32  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
712441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
5
1
6
2
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 0.06
14 -0.15
15 -0.15
16 0.08
2 -0.53
25 0.15
26 0.15
3 -0.84
30 0.15
31 0.15
32 0.45
4 -0.66
5 0.37
6 0.37
7 0.3
8 0.3
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 cation
6 3 4 5 6 7 8 rings
6 9 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000ADEF900000003

> <PUBCHEM_MMFF94_ENERGY>
51.3865

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272081696004931191
11401426 45 18273211989299210209
11471102 20 18186238433583064534
12236239 1 18410855460608242182
12500047 106 15719397260501880008
13760787 5 18410295822195918945
14251718 22 18131349738939564054
14993402 34 18412827992594189769
15375358 24 16587744239449773498
17802600 8 18411416215696608536
17834072 33 18411980294972928878
17834076 25 17822012008057438777
18186145 218 17095519595820041497
18522853 276 18412825789777302376
200 152 18412261739890078145
20279233 1 16343709841515463814
20300324 65 17989488528573972177
20645477 56 14201398300222672091
20645477 70 18041275470313227754
21119208 17 18407761447535166608
21267235 1 18410585001827253770
23402539 116 18131347501272340901
23402655 69 18333733524507695700
23557571 272 15984830293891507481
23559900 14 18131626816096831640
26918003 58 17676489458088400952
29717793 49 18130793334880338044
300161 21 18409725149295336976
3545911 37 18335424573080147714
4214541 1 18335421274882731541
474 4 17823704251395976180
4990 188 17846786204038579214
5104073 3 18335702762364627840
69090 78 18411135839893707599
77779 3 18260550043210645003
8272917 22 18188772730064461355
9709674 26 18341058440543827615

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
10.42
1.44
0.81
0.37
0.02
0.04
-0.87
-1.54
0.35
-0.01
0.18
-0.03
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.677

> <PUBCHEM_SHAPE_VOLUME>
175.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$