79023
 OpenBabel05082101303D

 28 28  0  0  1  0  0  0  0  0999 V2000
    0.2464    2.2084    0.6235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247    1.6664   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -0.0528    0.6968 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8838   -0.2169   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.3498    1.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295   -1.7998    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    1.0166    0.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -0.6874   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3759    0.6173   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    1.1034   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9272   -1.3142   -0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807   -1.1911   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6570    0.2939    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -0.5023   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0946   -1.1712    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864   -2.1580    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2866   -2.6096    0.6786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -2.2219   -0.7216 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1035    1.5279   -0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2773    0.9551   -1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8383    1.8451   -1.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.1615    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   -1.3278   -1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -2.3089   -0.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5157   -1.7963   -0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -1.8063   -1.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6421   -0.3728   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7520    2.4942   -0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79023

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
6
5
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
12 0.14
2 -0.53
28 0.45
3 0.06
6 0.14
7 0.49
8 -0.28
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
30

>  <PUBCHEM_CONFORMER_ID>
000134AF00000002

>  <PUBCHEM_MMFF94_ENERGY>
18.3611

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18409444830081618751
11206711 2 18409440401975377789
12423570 1 12494464334019185826
12524768 44 17979064217612968483
12716758 59 18340767044360851098
12897270 3 18193847156831025766
13024252 1 17823441368883926570
14713566 1 18124597479262007058
15775835 57 17823430296589944198
161256 15 18196926889006096545
16945 1 18195529413658040274
18185500 45 18118956988642758922
18534176 82 17607539212865198486
20201158 50 18268151044561043022
20653085 51 17603885376748875684
21040471 1 18051960434048550121
22802520 49 18193283107107715083
23211744 25 18334856172755192633
23419403 2 14804209828228441531
23552423 10 18334575698595740434
23559900 14 18128809747738598370
241688 4 17976543033055284315
2748010 2 18339909472562362241
29004967 10 15410610359376043202
353137 74 18187645859478756757
5084963 1 17676757734419847935

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.89
2.06
0.98
0.16
0.44
0.06
-0.71
-1.63
-0.17
0.2
0.15
-0.08
-0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.154

>  <PUBCHEM_SHAPE_VOLUME>
138.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
