5380573
  -OEChem-04192407203D

 18 19  0     0  0  0  0  0  0999 V2000
   -1.7216   -1.0367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -2.1502   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9450    1.2003   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1957    0.7403    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875    0.2429   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    0.1821   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0609   -1.0429   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0121    1.4976    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449   -0.9131    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3515    1.5183    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1192    0.2969    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9973   -0.5355    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.4382    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1358   -1.8216    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    2.1800   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925    2.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004    0.3878    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655   -1.3204    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5380573

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 -0.15
12 0.54
13 0.15
14 0.15
15 0.4
16 0.15
17 0.15
18 0.06
2 -0.57
3 -0.46
4 -0.49
5 0.01
6 0.18
7 0.54
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
005219DD00000001

> <PUBCHEM_MMFF94_ENERGY>
32.3034

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334576845404580596
10608611 8 18408880733155963389
11471102 20 18410570652541874085
12897270 3 18410292523186359909
12932764 1 17530958064517929819
13380535 76 18409164424372566139
14144814 61 18411419492540091825
14325111 11 18410855503114965888
15775835 57 18342181110661221588
16945 1 18410575037444844900
17844478 74 18040726848438991569
17990270 104 18338798905641410394
193761 8 17546164104488152774
20201158 50 18409165476512712715
20645477 70 18340482275624636399
21040471 1 18266459995830510688
23402655 69 18341320107795773877
23463225 33 18335135363199548890
23552423 10 18407478859950916735
23559900 14 18199198446593016596
2748010 2 18337956808451398316
5084963 1 18202003265176571680
528886 8 18410851066608785200
53812653 166 18342452673238496192
63268167 104 18413112744826217296
7364860 26 18271244898404103366

> <PUBCHEM_SHAPE_MULTIPOLES>
225.25
4.86
1.73
0.59
1.65
0.27
0
-0.59
0
-0.52
0
-0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
492.759

> <PUBCHEM_SHAPE_VOLUME>
121.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$