68284
  -OEChem-10261502063D

 16 16  0     0  0  0  0  0  0999 V2000
    4.5011    0.2813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.6319    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587    0.6504   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5286   -0.1633    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9738    1.1587    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510   -1.2098   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3411    1.4343    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -0.9341   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634    0.3880   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201    0.4769   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2883    2.0014    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -2.2483   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6882    2.4635    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5369   -1.7485   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3280    0.6025   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68284

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
8
7
11
2
3
9
4
6
13
10
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.27
10 0.69
11 0.57
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.57
3 -0.51
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00010ABC00000001

> <PUBCHEM_MMFF94_ENERGY>
26.2693

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.421

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412542089722832056
11062470 55 12829202282726104180
11132069 177 18409443708947545856
12897270 3 18412261752796059533
12932764 1 17489575766773907858
13024252 1 15430034366426216489
13380535 21 18340217288373084563
13380535 76 18409448076765898482
14144814 61 18335699425438678218
14325111 11 18410856568704549284
14897335 6 18338230475151217046
15219456 202 18201729400860973078
15775835 57 18409732828702156457
16945 1 18410575119402631909
18186145 218 17703798045920835360
20201158 50 18412825789397260231
20645464 45 18130795555130373495
20871998 184 18201162164952456399
21501502 16 18339074870090645339
23402539 116 18341040895659906815
23402655 69 18270103614589077637
23463225 33 18333447621588494842
23552423 10 18262236604038177371
2748010 2 18265901254860539743
369184 2 16298100991051574193
6333449 129 18413669123579804861
7364860 26 18197779899544639982

> <PUBCHEM_SHAPE_MULTIPOLES>
219.37
6.65
1.42
0.61
6.13
0.11
0
-0.96
0
-0.66
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.756

> <PUBCHEM_SHAPE_VOLUME>
126.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
