10667
 OpenBabel05082101303D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.4043    2.0790   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.1993    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.4807   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430   -0.8889   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.9074   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255   -1.8910   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3699    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -1.2913   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1345   -0.1474   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7217   -1.5631    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7003    1.0198    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0072   -0.3403    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   -2.9383    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1486    2.4993    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2488   -2.3463   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962   -2.3211    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4990    1.7559    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0449   -0.6615    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  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  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10667

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 0.09
4 0.03
5 0.48
6 -0.18
7 -0.15
8 -0.15
9 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000029AB00000001

>  <PUBCHEM_MMFF94_ENERGY>
28.0448

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.328

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575097621879303
11206711 2 18409449197693912189
11471102 20 18338231566647884261
12524768 44 18053949454772896471
12696612 119 18409173190184182135
12897270 3 18410291432370077335
13380535 76 18409726248902170011
14325111 11 18410856529580364704
15775835 57 18410018706162698741
16945 1 18410856559808718055
17844478 74 18041573476818968441
17990270 104 18411137991688231603
193761 8 15672667277850794471
19973954 147 18410858750347423635
20201158 50 18410290302788579051
21040471 1 18122626321037853060
21501502 16 18337951182260667707
2334 1 17906452477987999877
23402655 69 18268696231131394589
23463225 33 18262796264194193682
23552423 10 18335139834081136471
23559900 14 18342751698258440310
241688 4 17906173949395829866
2748010 2 18050006897996148807
5084963 1 18202285848228444971
528886 8 18411132524205186099
53812653 166 18342451539235157312
63268167 104 18338800000820855505
66348 1 18410012177754295599

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.16
1.98
0.6
0.1
0.02
0
0.27
0
-0.24
0
0.04
-0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
518.29

>  <PUBCHEM_SHAPE_VOLUME>
125.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
