66595
 OpenBabel05082101303D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.5042   -1.5684    0.0396 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.5913    0.3970 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7325   -2.0532   -0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    0.7664    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -0.5954    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.1727   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.6704    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -0.1531    0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8223   -1.0666    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    1.2132    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390    0.2255   -0.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    2.6293   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8392   -1.2149   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725    0.2239   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3260   -0.6584   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1174    2.7440    0.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212   -2.1337    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.9612    0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1881    0.4897   -0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6276    2.7826   -0.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0769    3.1037   -1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2246    3.1511    0.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.7547   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.9488    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1332   -0.0637   -1.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7219   -1.2164    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938   -1.3982   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66595

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
10 -0.15
11 -0.14
12 0.14
13 0.71
14 0.28
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.36
3 -0.57
4 0.03
5 0.08
6 -0.17
7 -0.15
8 0.08
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
6 1 4 5 6 11 13 rings
6 4 5 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0001042300000002

>  <PUBCHEM_MMFF94_ENERGY>
50.3131

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261947453965322098
10608611 8 18341323453169238696
10680689 15 18336554845537913416
11132069 177 18410568457961298400
11543360 7 15792012337126727698
12032990 46 18341896324528320370
13288520 33 18341898485055216886
13760787 19 18115025195528932202
14911166 2 18411130308097234341
15196674 1 18410855503178282416
15536298 74 18341611585666959464
16945 1 18410283692997395457
17804303 29 18342176691123984808
17870717 6 18271540697386533278
1986462 14 18411984646075324214
200 152 17632288004267705303
20281475 54 18261948562235566034
20510252 161 18343299288179995169
20871998 184 18273493481392441399
20871999 31 18408606950718426372
21267235 1 18410301336475302923
21501502 16 18263073319217124642
22094290 60 18410576197238989134
2306618 200 18201727227918680033
23175994 123 17060340708420375064
23402539 116 18411694391826907478
23557571 272 18271816691932180916
23559900 14 18199185084653923998
2748010 2 18194388121058076013
3286 77 16987715869519816867
3312278 4 18341049618807167008
5104073 3 18412823573737520392
559249 180 18263640659434458250
573450 72 18188759562285101642
7364860 26 18125720342717239808
8809292 202 18261113040556685787

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.76
2.12
0.65
8.98
0.48
-0.01
-1.9
-1.37
-2.43
-0.06
0.17
0.01
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
620.619

>  <PUBCHEM_SHAPE_VOLUME>
163

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
