7028
  -OEChem-04252413013D

 27 27  0     1  0  0  0  0  0999 V2000
    0.6791    2.2618    0.7875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786   -1.1377    0.2406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9767    0.3194    0.0920 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7607    0.8377    0.8927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5649    0.2876    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    0.6358   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638    0.9706   -0.5681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -0.8866    0.9621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501   -1.6401   -0.4558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4853    0.4637   -1.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2698   -1.3936    0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9882   -0.7184   -0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.8137    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955    0.6121    1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5985    1.6836   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374    0.5053   -1.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1372    0.0123   -1.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571   -1.3629    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    1.8872   -1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5007   -1.4176    1.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    2.5659    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1586   -1.0834   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1166   -1.6589   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -2.6806   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0437    0.9878   -1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6622   -2.3135    0.9422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9391   -1.1134   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  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 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 20  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7028

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
2
5
7
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.15
11 -0.15
12 -0.15
18 0.36
19 0.15
2 -0.9
20 0.15
21 0.4
25 0.15
26 0.15
27 0.15
3 0.27
4 0.42
5 -0.14
7 -0.15
8 -0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 cation
1 2 donor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00001B7400000003

> <PUBCHEM_MMFF94_ENERGY>
30.2551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 18335990761396991767
12251169 10 11600003245400406542
12326174 3 17702668911571536664
12524768 44 18044928228392116161
12716758 59 18260539005350266681
12897270 3 17823428264869985452
12932764 1 18200036282135357175
14128692 85 18334583412625808606
16945 1 18268431424178661961
17834072 14 18340472384214479970
20201158 50 18410008806242352766
20361792 2 17846785095926551724
20653085 51 16877953710767031069
20671657 53 18262527987852392078
20711985 344 17700440008160012468
21028194 46 8574709113556518982
21524375 3 10881697822629244976
22802520 49 18040443212755828523
23552423 10 17748821934238738131
23559900 14 18266728092474880498
2748010 2 17970338424763284483
369184 2 12247684855135278191
5084963 1 17968086521690867037
549884 4 15719112457036297582
81228 2 17842847611849598552

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.56
1.74
1.16
0.58
0.1
-0.11
-2.1
-1.38
0.54
0.24
0.06
0.23
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.012

> <PUBCHEM_SHAPE_VOLUME>
138.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$