12243705
  -OEChem-06042102483D

 18 18  0     0  0  0  0  0  0999 V2000
   -2.3500    0.3166    1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -1.0089   -0.0162 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.3099   -1.1746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2664    0.2538    0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453   -0.9350    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.4434    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2729   -2.2451    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8434    1.4083   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    0.2890    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607    0.1679   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569    2.4027    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8947   -2.3494   -0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370   -3.0793    0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004   -2.3378    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    2.3229   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5424    0.0862   -0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.2943   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4011    0.3405   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12243705

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.57
10 0.16
11 0.15
15 0.15
16 0.15
17 0.37
18 0.37
2 -0.62
3 -0.8
4 0.09
5 0.17
6 -0.15
7 0.14
8 -0.15
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 3 donor
6 2 4 5 6 8 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00BAD2F900000002

> <PUBCHEM_MMFF94_ENERGY>
31.4614

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17761213615077975060
12423570 1 10819943837680251825
15310529 11 16950286225867297484
16945 1 18410856559998589636
18185500 45 18127405648975724679
21040471 1 18338800129817703640
23235685 24 18413112783422985000
2748010 2 18123474040571865572
29004967 10 18261962846822045336
5084963 1 18201991136162573341

> <PUBCHEM_SHAPE_MULTIPOLES>
189.96
3.15
1.78
0.8
0.34
0.85
-0.02
-0.77
-0.07
-0.27
0.01
0.48
-0.1
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.974

> <PUBCHEM_SHAPE_VOLUME>
108.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
