164739
  -OEChem-04192421313D

 26 26  0     1  0  0  0  0  0999 V2000
    2.1936   -0.6746    1.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.8727   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7244   -0.7604   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9554    0.8030   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    0.3703    0.6407 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5752    0.4590   -0.6364 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2511    0.0703    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -0.8559   -1.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6414    1.1201    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -1.2469    0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    0.8436   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005   -1.5233   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -0.4781   -0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    1.3015    1.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1830    1.2477   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6281   -1.0929   -1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.7844   -2.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.6998   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.1481    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -2.0802    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9665    1.7005    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5126    0.9252   -1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8288   -2.5549   -0.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1327   -0.4926    1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    2.7140   -0.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121    0.0794   -0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 24  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
164739

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 0.08
12 -0.15
13 0.08
19 0.15
2 -0.53
20 0.15
21 0.36
22 0.36
23 0.15
24 0.4
25 0.45
26 0.45
3 -0.53
4 -0.99
5 0.42
6 0.27
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 donor
1 3 donor
1 4 cation
1 4 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0002838300000005

> <PUBCHEM_MMFF94_ENERGY>
25.8325

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.528

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18410280416153633165
12119455 92 13696136449156282427
12138202 97 18272929418747084902
12423570 1 12137939816227791937
12716758 59 18271249326404264839
12932764 1 17967535623131056076
13380535 21 18197787600689429435
13538477 17 17968368060812850386
14325111 11 18410012108992757256
14993402 34 18040996262909853173
15219456 202 17988928851137645654
15775835 57 18040999509863223012
16945 1 18411410748255741467
18186145 218 18199760154155741644
20201158 50 17988650722061953302
20279233 1 17489859428020685082
20510252 161 18343868809765799081
20645476 183 17749389312303759691
20653085 51 18335717000181317145
21293036 1 18411139172846130783
21501502 16 18339640019230917403
22802520 49 17988372446582573036
23402539 116 18339070592503471030
23552423 10 18116989992606308123
23557571 272 18271535259894957348
23559900 14 18201721696691853254
2748010 2 18269552741698336519
369184 2 10737283584227553367
53812653 8 18334573551280689747
77492 1 17749102292571184186
8030462 33 18040714774853113658

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
5.63
1.5
0.99
0.99
0.1
0.05
0.58
-1.25
-0.84
-0.08
0.79
-0.2
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
506.484

> <PUBCHEM_SHAPE_VOLUME>
141

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$