6931725
 OpenBabel05082101313D

 26 26  0  0  1  0  0  0  0  0999 V2000
   -0.0084   -0.7302    1.2464 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    0.2012    0.2209 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.7656    0.3846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5339    1.7723    0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    0.4014   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7458    1.1889   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6231   -0.9877    0.4427 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4436   -0.6319   -0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5339   -1.8594   -0.8051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -0.1202    0.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807    1.2574    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461    2.6193   -0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8606    2.1770    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192    1.3073   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.0171   -1.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793    1.9871   -0.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5003    0.7924   -1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -1.5599    1.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -0.8052   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484   -1.6106   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9638   -1.3928   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.8314   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -2.0370   -1.2066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899    0.8851    0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -0.1050    1.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080   -0.7809    0.4662 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  1  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6931725

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
9
4
6
2
12
8
5
11
10
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.56
3 0.23
6 0.28
7 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0069C50D00000009

>  <PUBCHEM_MMFF94_ENERGY>
18.6039

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18339632344145237956
12423570 1 14567336875505475199
12716758 59 18268429040540319392
12932764 1 18411989065760221498
13024252 1 17022914448975218545
15310529 11 17823434831838090164
15775835 57 17822857450884426404
16945 1 18188223004351812793
19837323 101 18055641620316322929
20201158 50 18273214179637553246
20653085 51 14562526310191462238
20711983 138 16700646465745784942
20871998 184 18342745117245189135
21028194 46 8502386494314122790
21501502 16 18268147745899870872
23235687 12 18058458753721368970
23402539 116 18200016361919068845
23552423 10 18041847340686408004
29004967 10 17418098710801998536
369184 2 15841273649105954026
5084963 1 17822301157987856573
528862 383 17097486497388739987
6333449 129 18341327808223514896
75552 356 18410855451949657950

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
3.88
1.71
1.08
2.89
0.04
0.08
-0.6
-0.23
-1.01
-0.2
0.06
-0.23
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
373.451

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
