9571002
  -OEChem-04232415083D

 25 25  0     1  0  0  0  0  0999 V2000
    3.5055   -0.2435    0.0172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.8719    0.3085 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.1947    0.2514   -0.0307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -0.1805   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6522    0.8106   -0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -1.5706    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798   -0.5754    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -1.6719    0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    2.1934    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739   -0.7444    0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3968    0.8590   -0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7677   -0.0731   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.1066   -0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    1.4749    0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    1.1799   -1.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.3185   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275   -1.8164    1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4143   -2.6644    0.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0728    2.9694    0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6682    2.2574    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071    2.4289   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -1.7820    0.1155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407    1.5326    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2559    1.3994   -0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    0.4794   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9571002

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.22
10 0.38
11 0.28
18 0.15
2 -0.81
22 0.06
3 -0.51
4 0.27
5 0.41
6 0.14
7 -0.12
8 -0.29
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 cation
1 3 acceptor
6 2 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00920ABA00000001

> <PUBCHEM_MMFF94_ENERGY>
12.5605

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18342455946040505264
12932764 1 17417802976708146262
13024252 1 11746928798514399743
14325111 11 18411138004894665990
14897335 6 18337667503712500662
15219456 202 18130798810689606598
15669948 3 18340477963113577902
15775835 57 18334859359657946904
20510252 161 18343024393177318073
20645477 56 18411986836218806456
20653085 51 18268158560500713923
20871998 184 18272375320995976391
21040471 1 18194682566867591163
21501502 16 18339917100250524834
23402539 116 18341886442041051551
23559900 14 18201438026955160218
6333449 129 18413669119089671711
75552 356 18408886264872945359

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
6.31
1.87
0.61
8.02
0.41
-0.01
2.04
-0.22
-1.73
0.07
-0.08
0
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
409.223

> <PUBCHEM_SHAPE_VOLUME>
128.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$