15825653
 OpenBabel05082101323D

 25 25  0  0  0  0  0  0  0  0999 V2000
    1.7956   -0.1181   -0.7182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.5089   -0.0943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019   -1.2308    0.1883 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320   -1.0842    0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    0.2189   -0.4081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8355   -1.3502   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -0.5755    1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4743   -0.7667   -0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1826    1.5374   -0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -0.4337   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1344    1.8704    0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.8849    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.4614   -0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872   -2.0350    0.0726 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3526   -2.1005    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -1.7034   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311   -0.4306   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -1.2429    2.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -0.5124    1.9757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861    0.4272    1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2259   -1.7922   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    2.8937    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.1671    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -2.4855   -0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    3.3568    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15825653

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
8
9
10
5
2
7
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.09
11 -0.15
12 -0.15
13 0.42
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.06
25 0.45
3 -0.57
4 0.28
5 0.08
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
00F17AF500000006

>  <PUBCHEM_MMFF94_ENERGY>
38.4098

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18409169943753486787
10857977 72 18343292639675888186
11578080 2 17532347847659103404
12032990 46 18412830165884935270
12423570 1 7956447024987695397
12932764 1 17604150303227254676
14128692 85 18333737909458431860
15375462 189 18113625542738166538
16945 1 18266176119650771885
20645477 70 18192424389223150575
20653091 64 18335139838281418112
20715346 28 17917136222296040914
20871998 184 18130223744453932902
20871998 22 18412261744295834682
21296965 67 18410853265616242359
21501502 16 18339933696441954501
21501925 9 18341323500497859091
21650355 55 18192695775009881592
23402539 116 18127681631180212325
23532345 42 18341322353757428482
23552423 10 18190185757283049845
23559900 14 18124870167363669750
2748010 2 18341036463280303724
528862 383 18121211240919816661
5902787 121 18263076768287035291
7364860 26 18269837691082212344
77492 1 17605286090338716718
81228 2 18196650692317586249
81539 233 17900817468090354780

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.44
2.11
0.88
0.75
1.14
0.26
-3.8
0.36
-0.54
-0.04
0.57
-0.1
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
515.351

>  <PUBCHEM_SHAPE_VOLUME>
144.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
