62258
  -OEChem-05122416083D

 22 22  0     1  0  0  0  0  0999 V2000
    1.4678   -1.7145    0.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4600    0.0050    0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1328    0.5975    0.1426 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0812   -0.5315    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390   -0.2318    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3082   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8243    0.9882    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2159   -1.1641   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1866    1.2759    0.5064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -0.8765   -0.5188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0636    0.3435   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    1.2937    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    0.6027   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1135    1.8307   -1.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    2.0573   -1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1745    1.7319    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -2.1183   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    0.7388    0.2859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -0.6163   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    2.2244    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2612   -1.6019   -0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1244    0.5673   -0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62258

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.99
20 0.15
21 0.15
22 0.15
3 0.33
4 0.42
5 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
1 2 donor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0000F33200000001

> <PUBCHEM_MMFF94_ENERGY>
25.5225

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17917724482196319102
12897270 3 18343300400650156469
12932764 1 17917990594301871707
14325111 11 18342175548678423896
15775835 57 18341618096251765817
16945 1 18342739658552563961
21028194 46 18260267490181234316
21040471 1 18129943369252359921
23402539 116 17632284666561437437
23552423 10 18337671914907950047
2748010 2 16396627888698269431
3248919 1 18187363246388492683
369184 2 16225763047260351401
5084963 1 18187075191637864036
7364860 26 18058449807563415598
8030462 33 18342735221756434159

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
4.76
1.49
0.86
0.91
0.13
0.16
-0.54
0.23
-0.07
0.03
0.19
-0.17
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.931

> <PUBCHEM_SHAPE_VOLUME>
124.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$