3767
  -OEChem-07161205053D

 17 17  0     0  0  0  0  0  0999 V2000
    3.1420    2.0420   -0.5490 C   0  0  0  0  0  0  0  0  0  1
    3.4140    2.9190   -1.6320 C   0  0  0  0  0  0  0  0  0  2
    4.6200    3.6420   -1.6760 C   0  0  0  0  0  0  0  0  0  3
    5.5320    3.4990   -0.6840 N   0  0  0  0  0  0  0  0  0  4
    5.3280    2.6670    0.3660 C   0  0  0  0  0  0  0  0  0  5
    4.1370    1.9220    0.4550 C   0  0  0  0  0  0  0  0  0  6
    1.9090    1.3230   -0.4830 C   0  0  0  0  0  0  0  0  0  7
    1.5750    0.5400    0.5790 N   0  0  0  0  0  0  0  0  0  8
    0.3900   -0.1030    0.6840 N   0  0  0  0  0  0  0  0  0  9
    1.0840    1.4120   -1.4250 O   0  0  0  0  0  0  0  0  0 10
    2.7440    3.0470   -2.3940 H   0  0  0  0  0  0  0  0  0 11
    4.8160    4.2800   -2.4500 H   0  0  0  0  0  0  0  0  0 12
    6.0440    2.5880    1.0890 H   0  0  0  0  0  0  0  0  0 13
    4.0150    1.3010    1.2560 H   0  0  0  0  0  0  0  0  0 14
    2.2070    0.4390    1.3080 H   0  0  0  0  0  0  0  0  0 15
    0.2100   -0.5440   -0.2210 H   0  0  0  0  0  0  0  0  0 16
    0.5590   -0.8850    1.3190 H   0  0  0  0  0  0  0  0  0 17
  1  2  2  0  0  0
  1  6  2  0  0  0
  1  7  1  0  0  0
  2  3  2  0  0  0
  2 11  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  2  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  7  8  1  0  0  0
  7 10  2  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 16  1  0  0  0
  9 17  1  0  0  0
M  END
$$$$
> <PUBCHEM_COMPOUND_CID>
3767

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.16
11 0.15
12 0.15
13 0.15
14 0.15
15 0.37
16 0.36
17 0.36
2 -0.42
3 -0.62
4 -0.73
5 0.09
6 -0.15
7 -0.15
8 0.54
9 0.16

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 donor
6 3 5 6 7 9 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>
3

> <PUBCHEM_CONFORMER_ID>
00000EB700000001

> <PUBCHEM_MMFF94_ENERGY>
26.1081

> <PUBCHEM_FEATURE_SELFOVERLAP>
26.877

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18409167679873088140
12932764 1 17530974569971948195
14325111 11 18410574023811554976
14390081 3 18335703827648495568
15775835 57 18411412951183742993
16945 1 18337116670088557809
20871998 184 18041556928094121671
21040471 1 18190183571207655289
23552423 10 18269276922750754787
29004967 10 16128654171525788431
369184 2 15985109599925362449
5084963 1 18117284867833100187

> <PUBCHEM_SHAPE_MULTIPOLES>
184.98
4.33
1.44
0.62
2.29
0.07
-0.01
-0.6
0.34
-0.28
-0.06
0
0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.804

> <PUBCHEM_SHAPE_VOLUME>
104.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$