849
  -OEChem-06042102293D

 20 20  0     1  0  0  0  0  0999 V2000
    2.4356   -1.0481   -0.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2363    1.0485    0.5446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    1.2187   -0.0680 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3361   -1.2309    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.0494   -0.4197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8361   -1.2819    0.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4794    0.0672    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    1.2022   -0.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7462    0.0738   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646   -1.1574    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1177   -2.1764   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831   -0.1861   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3025   -2.0665    0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083   -1.5406   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.0507    0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4571    0.2458    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    1.1131   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952    2.1583   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190    1.9809   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3785   -0.9869   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
849

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
3
5
7
4
2
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
19 0.36
2 -0.57
20 0.5
3 -0.9
5 0.33
8 0.27
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000035100000001

> <PUBCHEM_MMFF94_ENERGY>
1.4019

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18264481956936834689
14325111 11 18411136913814801733
16714656 1 18335144176319472447
19973954 147 18412827992678858688
20645464 45 18343294877538433314
21040471 1 18262518074534986157
23552423 10 18186805794061911894
2748010 2 18409730668465358511
29004967 10 18265618851838635658
369184 2 18343299279763906035
5084963 1 18188217506751449989

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.46
1.48
0.68
0.77
0.04
0
0.01
-0.2
-0.27
0
0
-0.02
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
331.343

> <PUBCHEM_SHAPE_VOLUME>
99.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
