6890
  -OEChem-04192421453D

 27 28  0     0  0  0  0  0  0999 V2000
    2.6605   -0.5619    0.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345    2.0253   -0.0359 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6448    0.4403   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.1836   -0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9074   -0.2377   -0.8693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    0.8329    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.7982   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -1.5198   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.5790    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    0.6562    1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8840   -1.2859    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926   -1.7888    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2792   -0.7541    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -1.1573   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4974    0.3943   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    2.6261   -0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.9362    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3767   -2.3389   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494    1.3839    0.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6738    0.4297    1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.0726    1.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4430    1.4261    0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5589   -0.6897   -0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -2.2131   -0.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233   -1.5788    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -2.8175    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145   -0.9857    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6890

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.81
10 0.27
11 0.27
12 -0.15
13 -0.15
16 0.15
17 0.27
18 0.15
19 0.15
2 0.03
26 0.15
27 0.15
3 -0.18
5 0.45
6 -0.15
7 -0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
1 2 donor
5 2 3 4 6 7 rings
6 4 6 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001AEA00000001

> <PUBCHEM_MMFF94_ENERGY>
28.3775

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.463

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334019427590433219
10857977 72 18413386553096393801
11132069 177 18411412912692320930
11769659 78 18335420218146898303
12251169 10 18201433714132664552
12382932 28 18341894116619763738
13024252 1 15140970504325492893
13296908 3 18408601478671641198
15375462 189 18040718069219740914
16945 1 18411147913405407997
17804303 29 18270405984138421854
18175812 5 18060418014880779844
19049666 15 17699856116146184798
20361792 2 17095519600004252134
20528008 55 18201430385174339881
20645464 45 17846218830147640479
20653085 51 9583244984497053998
20871998 184 18343582910735266774
20871998 22 18337956795566541810
21501502 16 18195533812126694005
21501925 9 18267862963966835515
22445834 79 18115021884056691986
232386 152 18335709376704050766
23388829 49 17553183811578765524
23402539 116 18201430347347991429
23463225 33 18408609166473288070
23552423 10 17830183750495360197
23559900 14 18339640049843970510
2748010 2 17833566600008244061
369184 2 18131063831456338053
43471831 8 18116995489974861314
53812654 25 18271527610415382207
6338986 31 17768796908162803663
7364860 26 18195815295545996948
75552 356 18411419496713603243
81228 2 18337682897039125121

> <PUBCHEM_SHAPE_MULTIPOLES>
257.57
5.6
1.89
0.83
2.67
0.21
0.04
-2.26
1.25
-0.4
-0.07
0.37
0.06
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
551.043

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$