174114
  -OEChem-10101915473D

 28 27  0     0  0  0  0  0  0999 V2000
   -3.1440   -1.9017    0.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -1.1823   -0.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.8085   -0.0075 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8380    0.9059    0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -0.5589    0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773    0.9956   -1.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4406    1.8918    0.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6770   -0.1986   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5884   -0.6397   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1250   -0.1207    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    1.8988    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935    0.8113    1.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5877   -1.3460   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -0.7082    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5832    1.2620   -1.8562 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1001    1.8197   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616    0.0715   -2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    2.8419    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955    1.9846    0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5859    1.6462    1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789   -0.1629   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.1975    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2455    0.0994    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6696   -0.5457   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.2273    1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889    0.8283    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5994   -2.5877   -0.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.0580   -1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
174114

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.68
10 0.28
2 -0.68
27 0.4
28 0.4
3 -1.01
4 0.5
5 0.5
6 0.5
7 0.5
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 cation

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002A8220000000A

> <PUBCHEM_MMFF94_ENERGY>
30.8778

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 17240198841861229658
12932764 1 17677331589907020680
14128692 85 18041842942776917181
20281407 28 18412828009921908090
20653085 51 8574436456047407740
20711978 1 18410574024064892544
20711985 344 17822837711362472397
20871998 184 18060138721504849567
23552423 10 18259985997935016272
3248919 1 18270667663837562544
449060 23 18335422378325732570
8030462 33 15791727456657474872

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
5.13
1.7
0.95
3.7
0.05
-0.33
-3.27
0.23
-1.24
0.17
-0.16
0.33
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
339.189

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$