564412
  -OEChem-06131605003D

 24 24  0     0  0  0  0  0  0999 V2000
    1.0511   -1.3969    0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5717    1.6849    0.2137 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979    0.4850   -0.1423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9925   -0.0871    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    0.4981   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689   -0.2330   -0.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1243   -0.5705    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4857   -0.3780   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.8925   -0.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771   -1.6942    0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9197   -1.0992   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1576    0.8984    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2145   -1.2164   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2025   -0.5232   -0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    2.0252   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9623    2.2343   -1.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527    2.5382    0.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6247   -2.7262    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3771   -1.5874    0.3445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5923   -1.8824   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6803   -0.4989   -1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    1.8294    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.0421    1.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1181    0.6862    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
564412

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
6
11
1
12
2
7
9
10
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.28
10 -0.01
11 0.14
12 0.14
13 0.15
14 0.15
18 0.15
2 -0.57
3 -0.18
4 0.05
5 0.64
6 -0.28
7 -0.15
8 -0.14
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 6 11 12 hydrophobe
5 1 3 4 7 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00089CBC00000003

> <PUBCHEM_MMFF94_ENERGY>
20.5564

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18335134301999755052
11769659 78 18337103462853353338
12932764 1 17531242820944652111
13380535 76 18189897689874151818
14144814 61 18342738511812146155
14251717 144 18336541719864662199
14325111 11 18411138047749367461
15375462 189 18342746234289867353
15501101 241 18186802482657951236
16945 1 18334575720281346098
18186145 218 17458344130665884955
19422 9 18343868818276404151
20201158 50 18186801374445722883
20279233 1 16805320015786216451
20645477 70 18408878538754736015
20871998 22 18124314896532413294
21501925 9 18338504300886236114
21730867 7 18113897186640133940
2255824 54 18334017194307867414
23402655 69 18409443687635967197
23463225 33 18341613681246795199
23552423 10 18335983086274187005
2748010 2 17974584781640423282
3248919 1 17385448738858853485
57096353 35 18340770458870563781
581208 293 18335977666094031230
7364860 26 18343302578757790236

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.19
1.73
0.74
3.71
0.22
-0.02
-0.94
0.19
-0.91
-0.04
0.24
0.04
-0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
484.548

> <PUBCHEM_SHAPE_VOLUME>
137.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
