8137
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -3.6073   -0.5784    0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764    0.1197   -1.4604 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0483    0.6874   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -0.6173   -0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7891    1.5961    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0839   -0.3529   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    0.9372    1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7756   -1.6487    0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4196    0.5795    0.6594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5036    0.2871    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016   -0.0597   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9204   -0.9500    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    1.2196   -1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1140    0.4603   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.2100   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8763   -1.2290   -1.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912    2.5042   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259    1.9375    0.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    0.2063   -0.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.2453    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938    0.0639    1.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    1.6516    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480   -2.2820   -0.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -2.2131    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -1.4370    0.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4570   -0.0741   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4617   -1.3493    1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8606   -1.7270   -0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  3  0  0  0  0
 10 11  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8137

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
13
20
9
7
21
16
8
5
18
15
3
14
19
10
6
12
11
17
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
10 -0.1
11 0.83
12 0.28
2 -0.57
7 0.2
9 -0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <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>
00001FC90000000D

>  <PUBCHEM_MMFF94_ENERGY>
5.0716

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.315

>  <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 17458067079610971254
12815109 37 17703789215003759968
13549 16 16009032740090165082
13690532 89 18408042892568659482
13705890 14 18186523211305255780
14123255 52 8718532901260718646
1420 369 18200599094782200550
14252887 29 16415492536055560254
15375462 189 17703788106970990238
15477762 27 18334298682243274588
17834072 14 18341887451374008072
18186145 218 17313098670380501669
1986462 14 17748825202909122069
20645477 70 18333454240170268146
20671657 53 18334862693001058932
20871998 22 16988297382190106972
21119208 17 16732703860961403667
21354914 55 10015863171726431314
21501925 9 17489588956866484808
22218785 32 15285361717090805106
22959321 60 12463562989486380758
231179 274 8718829777868671058
23253445 4 16415470550281612946
23402655 69 13767916932088888491
23557571 272 17676757786133899333
3060560 45 15430033288210155514
42 15 17632581560860767137
4990 188 16588024619241452570

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.82
1.36
1.09
3.19
0.01
0.17
-5.94
-0.24
-1.19
-0.21
0.12
0.13
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
436.669

>  <PUBCHEM_SHAPE_VOLUME>
147.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
