721026
  -OEChem-05062419273D

 29 31  0     0  0  0  0  0  0999 V2000
    0.5168    0.9900   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143   -1.2673   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -1.6325    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731    0.4549   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6452   -0.9263   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2966   -0.1030   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7043    0.1847   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    0.3374    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    1.1380   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051   -1.7143    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458   -1.0604    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.8576   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1508    1.5093    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -0.5777    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4742    0.9897    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5173    1.7893    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4429    0.7456    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0254    2.2206   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -2.7979    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9523   -1.6621    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3029   -1.8939   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    2.3505    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1823    0.4259    0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8630    1.0482   -1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    2.0032    0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8610    2.8196    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5050    0.9768    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196   -2.5924   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9290   -1.4299    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
721026

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.28
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.1
15 0.14
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
4 0.14
5 0.23
6 0.43
7 0.05
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 cation
1 3 donor
5 1 2 4 5 6 rings
6 4 5 8 9 10 11 rings
6 7 12 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000B008200000001

> <PUBCHEM_MMFF94_ENERGY>
47.9385

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.49

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187362082953781853
10608611 8 18410289173112141829
10616163 171 18412828018670624463
11471102 20 18411417285369850828
11615757 297 17775569744859273033
11806522 49 18335701667242950959
12107183 9 17689433784859039649
12236239 1 18060421313252152174
13167823 11 18411134714612438455
13675066 3 18059849541567890650
14341114 176 18410864226436124281
15196674 1 18410575058914393638
15442244 35 18050849922925119994
15536298 74 18341332206459871590
17492 89 18339643339230724327
17834072 33 18411981373067638486
18186145 218 18040996185532051726
18522853 276 18412263930286670729
200 152 18273493481534781417
20645477 70 18271527490362552502
21267235 1 18411145739803965367
21709351 56 18334008402209249732
221490 88 18337115656355080171
22854114 59 18408041805783574008
23402539 116 18260543437656328501
23402655 69 18342736291066225324
23557571 272 18273223001220888957
23559900 14 18054223237616394486
245318 6 16882183730090769820
2916195 48 18129934689540680200
300161 21 18335133172639809229
3545911 37 18410857642019287293
42 15 18408604738472665110
4214541 1 18410856521275455109
474 4 17603874459142781212
474229 33 18411418453105557350
4990 188 18131360678701243766
5104073 3 18410855425773738106
542803 24 17203331095784452697
69090 78 18412260644615726647
7495541 125 17703785972182217002
77779 3 18411419479554813589
9709674 26 18410300198330406231

> <PUBCHEM_SHAPE_MULTIPOLES>
334.02
10.92
1.75
0.6
0.63
0.07
0
-0.56
-0.01
-0.45
0
0.02
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.899

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$