73000
  -OEChem-05062406203D

 17 18  0     0  0  0  0  0  0999 V2000
   -0.5475   -2.5878   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429    1.3905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -0.7676    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    1.6607    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -1.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    1.1979   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526    0.8655    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -0.5122    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260    0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7064   -1.3709    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6460    1.0464   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -0.3258   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0483    2.3972   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    1.6977   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7353   -0.8141   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068    0.6883   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    2.2108   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73000

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.69
11 0.16
12 0.16
13 0.4
14 0.15
15 0.15
16 0.4
17 0.4
2 -0.55
3 -0.66
4 -0.62
5 -0.62
6 -0.85
7 0.41
8 0.4
9 0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 donor
1 5 acceptor
1 6 donor
3 2 4 7 cation
6 2 3 7 8 9 10 rings
6 4 5 7 8 11 12 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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
9

> <PUBCHEM_CONFORMER_ID>
00011D2800000001

> <PUBCHEM_MMFF94_ENERGY>
36.1934

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.767

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266175037398004847
13380535 76 18412821399946172942
14325111 11 18410575084811057793
15775835 57 18334019375782001716
16945 1 18266740375305626820
193761 8 17978229696650775553
19973954 147 18193840568319603388
20645476 183 17895495681720048846
20871998 184 18056486277063984159
21040471 1 18410856598421199712
21501502 16 18338231695238388220
23235685 24 18412257311699843529
23402655 69 18268978809867363925
23552423 10 18044656640345653372
23559900 14 18343029913381782140
241688 4 16825872859947260955
2748010 2 18410015446271919711
5084963 1 18130784512547974361
528886 8 18411132507009505641

> <PUBCHEM_SHAPE_MULTIPOLES>
216.18
3.9
2.02
0.57
0.17
0.78
0
-1.28
0
0.35
0
-0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
473.725

> <PUBCHEM_SHAPE_VOLUME>
113.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$