68751998
  -OEChem-05052400213D

 20 21  0     0  0  0  0  0  0999 V2000
    2.1573   -2.0634    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5410   -1.5172   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7392    0.3192    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0666    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3454   -0.5036   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    1.1154    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115   -0.7712   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861    1.8785    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576    0.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.2556   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8593   -1.2140   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7953    2.1449    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737    2.9204    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7224    0.0311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    2.3830    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5193   -2.0763   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0855    1.2694    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -0.4530    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299   -2.0658    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68751998

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 -0.15
12 0.16
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.4
19 0.4
2 -0.62
20 0.45
3 -0.9
5 0.31
6 -0.15
7 0.08
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
19

> <PUBCHEM_CONFORMER_ID>
0419127E00000001

> <PUBCHEM_MMFF94_ENERGY>
43.9513

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.477

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410573989520323429
11471102 20 18410288091122995421
12423570 1 12713288000208023998
12524768 44 18408603664620058351
12897270 3 18338518646055918628
13380535 21 18264502826198788931
13380535 76 18337386161980074474
13897977 150 18338513157282938597
14325111 11 18338516460049589569
15775835 57 18338523048355322445
161256 15 18335700503370253788
16945 1 18410575114780779396
17844478 74 17967540077513204425
17990270 104 18410292523228603394
193761 8 14735919701961051015
20201158 50 18409728469347196258
20588541 1 18408325509769196476
20645477 70 18411412891813895375
20871998 22 18054229834770492342
21040471 1 17834394897220284068
21501502 16 18338231695064490271
2334 1 17834114530012839392
23402655 69 18341601625859190637
23463225 33 18337107878269455778
23552423 10 18335702809598659254
241688 4 17978231560845742056
2748010 2 18194115209913824900
5084963 1 18129658599851110481
528886 8 18339074998965947112
53812653 166 18270677679300578336
63268167 104 18411140225192402145
7364860 26 18343864411929991786

> <PUBCHEM_SHAPE_MULTIPOLES>
231.12
4.27
1.94
0.59
2.06
0.26
0
-0.25
0
-0.88
0
-0.02
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.98

> <PUBCHEM_SHAPE_VOLUME>
123.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$