57369295
  -OEChem-04182421163D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.9915    1.2072    0.9100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9501   -1.3371   -0.1928 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9623    0.4690    0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2894   -1.7896   -0.0475 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -0.0279    0.2935 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619    0.9460   -0.1434 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175    1.9768   -0.9449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -0.1859   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.4467    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454    1.0647    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9134   -2.2608   -0.1973 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4975    0.3843    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006   -0.8801   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -3.3334   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    1.7747    0.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.5019   -0.6153 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.7070    0.1192    1.0561 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.2407    1.1251   -0.2980 H   1  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.7907   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    2.8756   -0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  3  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  ISO  3  16   2  17   2  18   2
M  END
> <PUBCHEM_COMPOUND_CID>
57369295

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.63
11 0.6
12 0.27
13 0.36
14 0.06
15 0.36
19 0.37
2 -0.66
20 0.37
3 -0.5
4 -0.66
5 -0.31
6 -0.63
7 -0.8
8 0.45
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 6 donor
1 7 donor
3 2 4 11 cation
3 3 4 9 cation
5 2 4 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
22

> <PUBCHEM_CONFORMER_ID>
036B62CF00000001

> <PUBCHEM_MMFF94_ENERGY>
25.4126

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.937

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 15719381871882055563
13380535 21 18340214007202855658
14325111 11 18411981364799476666
14648413 74 17471572127532276137
15775835 57 18408887312934779376
20645464 45 18201727253530065342
20645477 56 18412546535330423184
20871998 184 18199755923497144551
21040471 1 18340762646340934587
21524375 3 18411415081598129243
23402539 116 18270953678336574015
23559900 14 18131069334538565640
6333449 129 18413105091168108884
81228 2 18051399957774959691

> <PUBCHEM_SHAPE_MULTIPOLES>
211.2
5.57
2.05
0.7
7.83
0.65
0.01
-2.59
-0.31
-1.54
0.3
-0.27
-0.19
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.829

> <PUBCHEM_SHAPE_VOLUME>
124.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$