54676085
  -OEChem-04242420233D

 30 31  0     0  0  0  0  0  0999 V2000
   -2.1721   -2.4503    0.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2339    2.2170   -0.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442    1.5650    0.0161 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    0.3322    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4455   -0.7882    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.5612    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2750   -0.0389    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2841    0.9377    0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -1.1013    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.1260   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -1.7562   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -1.3836   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980    1.3142   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3065   -0.3342   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0148    1.7312    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6725   -0.6798   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187    1.9982    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -2.8165   -0.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347    2.5329    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504   -2.1849   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7552    0.0862    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6092   -1.3816   -0.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7483    0.1675   -0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035    1.8551    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    2.2272    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    2.2570   -0.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6734   -0.2340   -0.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079   -1.2860   -0.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -1.3307    0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -2.5862    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676085

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.12
11 -0.15
12 -0.15
13 0.62
14 0.14
15 0.37
16 0.37
17 0.15
18 0.15
19 0.37
2 -0.57
20 0.15
3 -0.55
30 0.45
4 -0.84
5 0.03
6 0.12
7 0.1
8 -0.15
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
1 4 cation
6 3 5 6 9 10 13 rings
6 5 6 7 8 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
15

> <PUBCHEM_CONFORMER_ID>
03424A7500000001

> <PUBCHEM_MMFF94_ENERGY>
56.5712

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17113538671855779738
10608611 8 18411980256529382040
10967382 1 18410855460138730794
11132069 177 18410006667553997488
12390115 104 18128555798548086825
13140716 1 18122352538806486363
13221675 6 18410856581257291211
13380535 76 18411418380033045606
14144814 61 18408885105305550561
14325111 11 18410855460518720800
14897335 6 18338232669884780038
15042514 8 18265900335785868499
15196674 1 18410855451580581132
15219456 202 18271812254877789558
15442244 35 18265612070423106242
15536298 74 18342458089218694942
16945 1 18410575106486165959
18186145 218 18199474263957990332
200 152 17774999089750314119
20510252 161 18271810086272785089
21029758 11 18343577469528933409
21267235 1 18410301297868128442
21501502 16 18338792308492464075
23402539 116 18341604937146983511
23402655 69 18270670975347103389
23463225 33 18335136471432992986
23557571 272 18201449068530095020
23559900 14 18271805684469006186
2748010 2 18193563272609829007
335352 9 18194401096106622998
4214541 1 18410856542860989924
474 4 17241616194344643836
4990 188 18059582347679082550
5104073 3 18410293583985208704
528886 8 18411414037836810299
53812653 166 18343298193253270424
54173680 148 18264772245107847979
6333449 129 18411135814340032277
69090 78 18272367589833095975
7364860 26 18124596384225292198
8809292 202 18262240026858145651
9709674 26 18341899562812842726

> <PUBCHEM_SHAPE_MULTIPOLES>
307.57
7.71
2.14
0.59
3.41
0
0
1.34
-0.05
-0.68
0
0.02
-0.01
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
659.032

> <PUBCHEM_SHAPE_VOLUME>
171.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$