9727
  -OEChem-05052420473D

 24 24  0     0  0  0  0  0  0999 V2000
    4.0089   -0.0293    0.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593    0.0099   -0.1766 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4058    0.0379   -0.9365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3669    0.0176    0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0251    0.0199   -0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    1.2192   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870   -1.1962   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    1.2025    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258   -1.2130    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7026   -0.0136    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -0.0549    0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5982    0.9255   -1.5543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6050   -0.8213   -1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    0.8980    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1616   -0.8695    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1967    2.1732   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1703   -2.1375   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -0.7944   -0.7816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563    2.1437    0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360   -2.1634    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5086   -0.9708    1.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6957   -0.0479    0.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304    0.8114    1.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.8870    0.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9727

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 0.08
11 0.27
16 0.15
17 0.15
18 0.36
19 0.15
2 -0.9
20 0.15
24 0.45
3 0.14
4 0.27
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 cation
1 2 donor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000025FF00000001

> <PUBCHEM_MMFF94_ENERGY>
18.5097

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410291410684224828
11062470 55 13398630567053073572
12032990 46 18263361408939239222
12251169 10 18411138052181543287
14252887 29 18336551533854624474
15775835 57 17203608190073849955
16945 1 18339062848925291084
17844478 74 18040991821750366285
20201158 50 18186239515545720659
20279233 1 17894630344968477791
20281407 28 17240486879600729107
20645477 70 18266444422337560015
20871998 22 18127132961845422046
21119208 17 11025797604652031571
22485316 2 16298382470370666571
23380061 451 17530956943563166402
23402539 116 14129050413645605519
2748010 2 18051958231009817900
276578 36 16702307832105118471

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
7.1
1.16
0.86
6.78
0
0.01
-0.12
-2.7
-0.77
0.06
0.33
0
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.547

> <PUBCHEM_SHAPE_VOLUME>
127.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$