23560872
  -OEChem-05102412063D

 17 17  0     0  0  0  0  0  0999 V2000
   -3.5918    0.3538    0.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.5055   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.1057    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -0.5126   -0.0488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076   -0.2928   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697   -1.3773   -0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    1.0091   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    0.1420    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7473   -1.1599    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.2265    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080   -2.3964   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.8705   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -2.0087    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7479    2.2455    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585   -1.4559   -0.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    1.3118    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.4192    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23560872

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.45
17 0.4
2 0.02
3 -0.4
4 -0.52
5 0.1
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
016782A800000001

> <PUBCHEM_MMFF94_ENERGY>
23.5461

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17560802130073893729
12932764 1 13984936389795855216
13024252 1 15647052668375510939
14325111 11 18339080393423687284
16945 1 18410302401732356085
20645464 45 18131635590530166790
20871998 184 18129667533446955039
21040471 1 18338798918742375727
21293036 1 18411130342815350567
23235685 24 18411695470143182325
23402539 116 18271796913275544981
23402655 69 18195509413135397965
23552423 10 18044375165078896340
2748010 2 18123466348164132077
369184 2 16370724846167238060
6333449 129 18271803557473926519

> <PUBCHEM_SHAPE_MULTIPOLES>
183.21
5.05
1.29
0.59
4.01
0.12
0
-0.65
-0.23
-0.45
0.01
-0.02
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
374.083

> <PUBCHEM_SHAPE_VOLUME>
106.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$