135413511
  -OEChem-09272321133D

 19 20  0     0  0  0  0  0  0999 V2000
    1.3497   -2.3024   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2057    2.8438   -0.0001 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0147   -1.0685   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.3991    1.5928   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6864    1.2124    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3173   -0.4982    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3182   -0.6914   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6382    0.6759   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3412   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9769    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664   -0.0966    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6741   -1.2337    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9907    0.1274    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -2.7128    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2486    2.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703   -1.9729    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0312    0.4399    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    0.2032    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443   -1.4830    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
M  CHG  4   1  -1   2  -1   3   1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
135413511

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.75
10 -0.15
11 0.5
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.75
3 0.57
4 1
5 -0.65
6 -0.9
7 0.09
8 0.09
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 anion
1 2 anion
1 6 donor
4 3 5 6 11 cation
6 3 4 5 7 8 11 rings
6 7 8 9 10 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>
08123F0700000001

> <PUBCHEM_MMFF94_ENERGY>
37.2615

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18122344841776854531
11206711 2 18408321107585883191
11471102 20 18338230583142636463
12032990 46 18411144631813263718
12382932 28 18340202994711172906
12423570 1 17749113244542824765
12524768 44 18198910214566839855
16945 1 18410574028438805667
17990270 104 18265613358638754571
193761 8 17545883728659235435
19973954 147 18194122039085671347
20201158 50 18409164407197887199
20588541 1 18408888408172441263
21501502 16 18266181819346355461
2334 1 18194402414345253216
23402655 69 18196073479606028525
23463225 33 18407757032435490858
23552423 10 18192149515214924223
23559900 14 18342462513736357262
241688 4 18266460897483440937
2748010 2 18266456692578666996
5084963 1 18058454385792487083
528886 8 18411695469948120587
53812653 166 18342172258712356841
63268167 104 18338520849474355385
66348 1 18411982421060751091
7364860 26 18126568061618112968

> <PUBCHEM_SHAPE_MULTIPOLES>
235.87
3.94
2.32
0.57
0.19
0.66
0
-0.87
0
0.32
0
-0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.786

> <PUBCHEM_SHAPE_VOLUME>
128.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$