5032
  -OEChem-04242408113D

 27 27  0     1  0  0  0  0  0999 V2000
   -1.1048   -0.8055   -1.5486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1613    0.0083    0.3211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7438   -0.0869    0.6923 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8642    0.1879   -0.5482 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6212    0.1644   -0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.4758    1.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.3371    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -1.0293   -0.3698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    1.3146   -0.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    1.3153    0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6813   -1.0511   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372    0.1212    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    0.6523    1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0713    1.1593   -1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -1.5624    1.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2035   -1.6670    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397   -2.2742    0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4131   -0.7224   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7078    2.2707    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -1.9601   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0182   -0.6936   -1.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1438    1.4066   -1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0240    2.1320    0.3466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5395    1.4591   -0.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.2279    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -1.9813   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.1042    0.4828 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>
5032

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
6
15
16
2
17
19
3
7
5
14
1
8
11
4
9
18
13
12
20

> <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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
000013A80000000A

> <PUBCHEM_MMFF94_ENERGY>
28.2934

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17988646259495811726
10608611 8 18408322211197714745
124424 183 18409165476570696056
12500047 106 18113618980007103907
12897270 3 10663822949054693993
12932764 1 17916871351510032688
14325111 11 18412544323068642865
14993402 34 17418093204501028796
15219456 202 18335706056625642048
15775835 57 17775003539447430008
16945 1 18271258122423388650
18186145 218 18335702676845180061
20201158 50 18408606933264393530
20645464 45 18186517713451639939
20715346 28 18340218460899104458
20871998 22 17842282458931473078
21501502 16 17896046622728268580
23402539 116 18409724067923557357
23402655 69 18200585909206202277
3248919 1 18040994106720290796
369184 2 18413107290180788963
5084963 1 15769509611745555445
57812782 119 18411699876943164865
63268167 104 17988926690843020296
69090 78 18411135853453927235

> <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.42
1.49
1.01
0.99
0.03
0.11
1.16
-0.56
-0.02
-0.21
0.37
-0.29
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.464

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$