5282096
  -OEChem-04232406173D

 22 22  0     0  0  0  0  0  0999 V2000
    3.0989   -1.6895    0.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7158    1.0193   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8815    0.4639    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -0.2180    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7759   -1.1659    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0626    1.1414   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085   -0.7544    0.0409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6367   -0.6470    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.6049   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    1.5529   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989    0.0915   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1109   -0.3992   -0.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -2.2290    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.9150   -0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -1.6598    0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6231    2.6151   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.0967   -0.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5305   -0.3733   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1992   -1.4209    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9555   -1.2283    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7375    1.9912   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317    0.3975    1.4025 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  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 -0.15
11 -0.29
12 0.42
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.53
20 0.45
21 0.45
22 0.4
3 -0.68
4 0.03
5 -0.15
6 -0.15
7 0.08
8 -0.18
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 donor
1 3 acceptor
1 3 donor
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0050993000000001

> <PUBCHEM_MMFF94_ENERGY>
26.778

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18410006611445135691
10219947 1 18342176661217514751
10980938 120 18410570695206599935
11062470 55 17918275372155899117
11471102 20 18409725158164690533
12032990 46 18336266743163122167
12346645 6 18343585144260613870
12932764 1 17561070432623349365
14144814 61 18413389834883833753
14251717 144 18411414012193678471
14325111 11 18410572916174151367
14576447 43 18057026120452055935
14993402 34 17917713530050780924
15219456 202 18260537897090611549
15442244 35 18268713805451611257
15775835 57 18342739662742003901
16945 1 18337958995001344976
17844478 74 17822007593179322437
18186145 218 18113051619470487551
20201158 50 18334293188447288106
20606313 2 18409727374083063052
20645477 70 18411415081846491039
20871998 22 18127412242062215350
23402539 116 17060616711550955309
23402655 69 18412819179954476877
2748010 2 18265322920482178100
449060 62 18412545439971142892
522135 26 18410012126378276895
528886 8 18339073895254167626
53812653 166 18269549597661028144

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
7.19
1.45
0.63
7.32
0.03
-0.01
-0.23
0.24
-1.24
0.02
0.16
-0.01
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.209

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$