145742
  -OEChem-06042102393D

 17 17  0     1  0  0  0  0  0999 V2000
    2.1617   -0.9509   -0.1119 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5688    1.2164   -0.4953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807    0.9314    0.7770 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.2476    0.7251 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7235   -1.3171   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888   -0.6106   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499    0.8635   -0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3289    0.1149   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625   -0.5522    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9873   -2.1429    0.6671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1919   -1.7411   -0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798   -0.9157   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187   -0.8485    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204    1.1932   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.4831   -0.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2509    1.8003    0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837   -0.7341   -0.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
145742

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.65
16 0.36
17 0.5
2 -0.57
3 -0.9
4 0.33
7 0.27
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 8 anion
5 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002394E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.2424

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18193557997957459956
137420 1 8921595011813361833
16714656 1 18411980295268301895
18185500 45 18338511928700687402
20096714 4 18186800253443141793
21040471 1 18268420257358618345
23552423 10 18408319990646790694
24536 1 18336539507951190946
29004967 10 14189569754067799747
369184 2 14764342687340111614
5084963 1 18409164385622551131

> <PUBCHEM_SHAPE_MULTIPOLES>
147.92
2.59
1.31
0.79
0.44
0.03
-0.08
0.1
0.55
-0.04
0.07
-0.08
-0.07
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
294.274

> <PUBCHEM_SHAPE_VOLUME>
89

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
