9628840
  -OEChem-08092309383D

 20 20  0     0  0  0  0  0  0999 V2000
    3.4701   -0.2681   -0.2811 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924   -2.1463    0.2754 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8985    1.6133    0.5722 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1062   -0.5569   -0.3895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974    0.2743    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929   -0.9826    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.4109   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0817   -1.1029    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    1.2908   -0.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506    0.4336    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8752    0.0339   -0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4609    2.4028   -0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5590   -2.0761    0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8978    2.1750   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.0599   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.0900    0.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3618   -3.0465    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311    2.3505    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9049    1.7371    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8697   -1.0774   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9628840

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
1
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.34
10 0.41
11 -0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.9
20 0.4
3 -0.85
4 -0.51
5 0.09
6 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 anion
1 2 cation
1 2 donor
1 3 donor
3 3 4 10 cation
6 5 6 7 8 9 11 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>
7

> <PUBCHEM_CONFORMER_ID>
0092ECA800000002

> <PUBCHEM_MMFF94_ENERGY>
47.3588

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
12032990 46 18336552732609487811
12524768 44 18193832884459671553
12716758 59 18409445924928819331
12897270 3 18409443670334817421
13024252 1 11602821311193287503
14325111 11 18409729547410478228
15775835 57 18262241010373676345
16945 1 18339072692768787235
193761 8 17256247571452333191
19973954 147 18340487871323522465
20201158 50 18273498953112282550
20645464 45 18271793675017948776
20871998 184 18198912602463278423
21040471 1 18408039636772257513
23235685 24 18261671489405187317
23402655 69 18122607385482438461
23463225 33 18116709613078268978
23552423 10 18188208813679581605
23559900 14 18270120111785080710
2748010 2 18337669849054658237
29004967 10 16558754507171100925
369184 2 18059574732401528865
5084963 1 18272933838373979193
528886 8 18409726231901246259
53812653 166 18340204077175008033

> <PUBCHEM_SHAPE_MULTIPOLES>
205.56
4.11
1.77
0.64
1.78
0.26
-0.01
-0.29
0.35
-0.22
-0.16
0.03
-0.04
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.934

> <PUBCHEM_SHAPE_VOLUME>
116.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
